2-[(2S,10R)-19-bromo-7-methoxy-10,14,17-trimethyl-12-oxo-11,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(19),3(8),4,6,13,16(20),17-heptaen-15-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C30H31BrN4O4 — CID 146631280

IUPAC2-[(2S,10R)-19-bromo-7-methoxy-10,14,17-trimethyl-12-oxo-11,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(19),3(8),4,6,13,16(20),17-heptaen-15-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2c(C)c3c4c(c(Br)cc(C)c42)[C@@H]2c4cccc(OC)c4C[C@@H](C)N2C3=O)C1
InChIInChI=1S/C30H31BrN4O4/c1-6-24(37)33-12-18(13-33)32-23(36)14-34-17(4)25-27-26(21(31)10-15(2)28(27)34)29-19-8-7-9-22(39-5)20(19)11-16(3)35(29)30(25)38/h6-10,16,18,29H,1,11-14H2,2-5H3,(H,32,36)/t16-,29+/m1/s1
InChIKeyAUILBQRDMJLTGL-BCOMRZATSA-N
MW591.51 g/mol
LogP4.03
Rot. Bonds5

About 2-[(2S,10R)-19-bromo-7-methoxy-10,14,17-trimethyl-12-oxo-11,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(19),3(8),4,6,13,16(20),17-heptaen-15-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-[(2S,10R)-19-bromo-7-methoxy-10,14,17-trimethyl-12-oxo-11,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(19),3(8),4,6,13,16(20),17-heptaen-15-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146631280) has the molecular formula C30H31BrN4O4 and a molecular weight of 591.51 g/mol. Its IUPAC name is 2-[(2S,10R)-19-bromo-7-methoxy-10,14,17-trimethyl-12-oxo-11,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(19),3(8),4,6,13,16(20),17-heptaen-15-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[(2S,10R)-19-bromo-7-methoxy-10,14,17-trimethyl-12-oxo-11,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(19),3(8),4,6,13,16(20),17-heptaen-15-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146631280
Molecular FormulaC30H31BrN4O4
Molecular Weight591.51 g/mol
Exact Mass590.15
IUPAC Name2-[(2S,10R)-19-bromo-7-methoxy-10,14,17-trimethyl-12-oxo-11,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(19),3(8),4,6,13,16(20),17-heptaen-15-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2c(C)c3c4c(c(Br)cc(C)c42)[C@@H]2c4cccc(OC)c4C[C@@H](C)N2C3=O)C1
InChIInChI=1S/C30H31BrN4O4/c1-6-24(37)33-12-18(13-33)32-23(36)14-34-17(4)25-27-26(21(31)10-15(2)28(27)34)29-19-8-7-9-22(39-5)20(19)11-16(3)35(29)30(25)38/h6-10,16,18,29H,1,11-14H2,2-5H3,(H,32,36)/t16-,29+/m1/s1
InChIKeyAUILBQRDMJLTGL-BCOMRZATSA-N
XLogP4.03
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2S,10R)-19-bromo-7-methoxy-10,14,17-trimethyl-12-oxo-11,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(19),3(8),4,6,13,16(20),17-heptaen-15-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide with MolForge

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Related Compounds

2-[3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,5,7-trimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630482
2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630666
2-[5-bromo-7-methyl-3-(3-propan-2-ylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630681
2-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630501
2-[3-methyl-5-(trifluoromethyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630932
2-[5-chloro-2-methyl-3-(2-propylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146585887
2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-[1-(4-hydroxy-2-methylidenebutanoyl)azetidin-3-yl]acetamide
CID 146630535
2-(3-iodo-5-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630660
2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)propanamide
CID 146630506
2-(5-bromo-3-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630713
2-[5-chloro-3-[4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-2-ethyl-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630545
2-(5-fluoroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146631220

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,10R)-19-bromo-7-methoxy-10,14,17-trimethyl-12-oxo-11,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(19),3(8),4,6,13,16(20),17-heptaen-15-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 2-[(2S,10R)-19-bromo-7-methoxy-10,14,17-trimethyl-12-oxo-11,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(19),3(8),4,6,13,16(20),17-heptaen-15-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146631280) is 2-[(2S,10R)-19-bromo-7-methoxy-10,14,17-trimethyl-12-oxo-11,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(19),3(8),4,6,13,16(20),17-heptaen-15-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for 2-[(2S,10R)-19-bromo-7-methoxy-10,14,17-trimethyl-12-oxo-11,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(19),3(8),4,6,13,16(20),17-heptaen-15-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 2-[(2S,10R)-19-bromo-7-methoxy-10,14,17-trimethyl-12-oxo-11,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(19),3(8),4,6,13,16(20),17-heptaen-15-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2c(C)c3c4c(c(Br)cc(C)c42)[C@@H]2c4cccc(OC)c4C[C@@H](C)N2C3=O)C1.
What is the InChIKey of 2-[(2S,10R)-19-bromo-7-methoxy-10,14,17-trimethyl-12-oxo-11,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(19),3(8),4,6,13,16(20),17-heptaen-15-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is AUILBQRDMJLTGL-BCOMRZATSA-N. The full InChI is InChI=1S/C30H31BrN4O4/c1-6-24(37)33-12-18(13-33)32-23(36)14-34-17(4)25-27-26(21(31)10-15(2)28(27)34)29-19-8-7-9-22(39-5)20(19)11-16(3)35(29)30(25)38/h6-10,16,18,29H,1,11-14H2,2-5H3,(H,32,36)/t16-,29+/m1/s1.
What are the key properties of 2-[(2S,10R)-19-bromo-7-methoxy-10,14,17-trimethyl-12-oxo-11,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(19),3(8),4,6,13,16(20),17-heptaen-15-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-[(2S,10R)-19-bromo-7-methoxy-10,14,17-trimethyl-12-oxo-11,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(19),3(8),4,6,13,16(20),17-heptaen-15-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 591.51 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,10R)-19-bromo-7-methoxy-10,14,17-trimethyl-12-oxo-11,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(19),3(8),4,6,13,16(20),17-heptaen-15-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146631280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).