methyl 6-bromohexanoate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C60H85BrN4O18 — CID 159401027

IUPACmethyl 6-bromohexanoate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)N1c2cc(O)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.C=CCOC(=O)N1c2cc(OCCCCCC(=O)OC)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.COC(=O)CCCCCBr
InChIInChI=1S/C30H42N2O9.C23H30N2O7.C7H13BrO2/c1-4-16-40-30(35)32-23-20-25(38-17-10-5-6-13-26(33)37-3)24(36-2)19-21(23)28(34)31-15-9-7-12-22(31)29(32)41-27-14-8-11-18-39-27;1-3-11-31-23(28)25-17-14-18(26)19(29-2)13-15(17)21(27)24-10-6-4-8-16(24)22(25)32-20-9-5-7-12-30-20;1-10-7(9)5-3-2-4-6-8/h4,19-20,22,27,29H,1,5-18H2,2-3H3;3,13-14,16,20,22,26H,1,4-12H2,2H3;2-6H2,1H3/t22-,27?,29?;16-,20?,22?;/m00./s1
InChIKeyLNIMOTBCLGMFQE-ZOWHQQFGSA-N
MW1230.25 g/mol
LogP10.34
Rot. Bonds22

About methyl 6-bromohexanoate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

methyl 6-bromohexanoate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 159401027) has the molecular formula C60H85BrN4O18 and a molecular weight of 1230.25 g/mol. Its IUPAC name is methyl 6-bromohexanoate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromohexanoate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID159401027
Molecular FormulaC60H85BrN4O18
Molecular Weight1230.25 g/mol
Exact Mass1228.50
IUPAC Namemethyl 6-bromohexanoate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)N1c2cc(O)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.C=CCOC(=O)N1c2cc(OCCCCCC(=O)OC)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.COC(=O)CCCCCBr
InChIInChI=1S/C30H42N2O9.C23H30N2O7.C7H13BrO2/c1-4-16-40-30(35)32-23-20-25(38-17-10-5-6-13-26(33)37-3)24(36-2)19-21(23)28(34)31-15-9-7-12-22(31)29(32)41-27-14-8-11-18-39-27;1-3-11-31-23(28)25-17-14-18(26)19(29-2)13-15(17)21(27)24-10-6-4-8-16(24)22(25)32-20-9-5-7-12-30-20;1-10-7(9)5-3-2-4-6-8/h4,19-20,22,27,29H,1,5-18H2,2-3H3;3,13-14,16,20,22,26H,1,4-12H2,2H3;2-6H2,1H3/t22-,27?,29?;16-,20?,22?;/m00./s1
InChIKeyLNIMOTBCLGMFQE-ZOWHQQFGSA-N
XLogP10.34
TPSA237.14 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001230.25
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 6-bromohexanoate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate with MolForge

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Related Compounds

prop-2-enyl (6aS)-2-methoxy-3-(5-methoxy-4-oxopentoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 139573130
4-[6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carboxylic acid
CID 126640047
prop-2-enyl (6aS)-2-methoxy-3-[4-[(1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 162489088
(6aS)-3-(6-ethoxy-6-oxohexoxy)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 135351207
6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 165004328
prop-2-enyl (6aS)-3-[6-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 126640044
prop-2-enyl (6S,6aS)-3-[4-[[5-[3-[[4-[4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]propylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 58945294
2-[3-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetic acid
CID 139558678
prop-2-enyl 3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 126640086
4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
CID 118055478
prop-2-enyl 2-methoxy-3-[4-[4-[[4-(5-methoxycarbonyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]anilino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 145264102
prop-2-enyl (6aS)-2,3-dimethyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2,3-dimethyl-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 161236016

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromohexanoate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of methyl 6-bromohexanoate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 159401027) is methyl 6-bromohexanoate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for methyl 6-bromohexanoate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for methyl 6-bromohexanoate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(O)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.C=CCOC(=O)N1c2cc(OCCCCCC(=O)OC)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.COC(=O)CCCCCBr.
What is the InChIKey of methyl 6-bromohexanoate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is LNIMOTBCLGMFQE-ZOWHQQFGSA-N. The full InChI is InChI=1S/C30H42N2O9.C23H30N2O7.C7H13BrO2/c1-4-16-40-30(35)32-23-20-25(38-17-10-5-6-13-26(33)37-3)24(36-2)19-21(23)28(34)31-15-9-7-12-22(31)29(32)41-27-14-8-11-18-39-27;1-3-11-31-23(28)25-17-14-18(26)19(29-2)13-15(17)21(27)24-10-6-4-8-16(24)22(25)32-20-9-5-7-12-30-20;1-10-7(9)5-3-2-4-6-8/h4,19-20,22,27,29H,1,5-18H2,2-3H3;3,13-14,16,20,22,26H,1,4-12H2,2H3;2-6H2,1H3/t22-,27?,29?;16-,20?,22?;/m00./s1.
What are the key properties of methyl 6-bromohexanoate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?
methyl 6-bromohexanoate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1230.25 g/mol, XLogP of 10.34, 22 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromohexanoate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 159401027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).