methane;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;3-morpholin-4-ylpropyl (2R)-1-[1-[(2R)-2-methyl-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)propanoyl]piperidin-4-yl]pyrrolidine-2-carboxylate

C46H67N7O9 — CID 157246969

IUPACmethane;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;3-morpholin-4-ylpropyl (2R)-1-[1-[(2R)-2-methyl-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)propanoyl]piperidin-4-yl]pyrrolidine-2-carboxylate
SMILESC.COC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.Cc1cc(C[C@@H](C)C(=O)N2CCC(N3CCC[C@@H]3C(=O)OCCCN3CCOCC3)CC2)cc2oc(=O)[nH]c12
InChIInChI=1S/C29H42N4O6.C16H21N3O3.CH4/c1-20-17-22(19-25-26(20)30-29(36)39-25)18-21(2)27(34)32-10-6-23(7-11-32)33-9-3-5-24(33)28(35)38-14-4-8-31-12-15-37-16-13-31;1-22-16(21)18-9-7-13(8-10-18)19-11-6-12-4-2-3-5-14(12)17-15(19)20;/h17,19,21,23-24H,3-16,18H2,1-2H3,(H,30,36);2-5,13H,6-11H2,1H3,(H,17,20);1H4/t21-,24-;;/m1../s1
InChIKeyAVWXECQSUSUDDO-YONVIXBVSA-N
MW862.08 g/mol
LogP5.27
Rot. Bonds10

About methane;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;3-morpholin-4-ylpropyl (2R)-1-[1-[(2R)-2-methyl-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)propanoyl]piperidin-4-yl]pyrrolidine-2-carboxylate

methane;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;3-morpholin-4-ylpropyl (2R)-1-[1-[(2R)-2-methyl-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)propanoyl]piperidin-4-yl]pyrrolidine-2-carboxylate (PubChem CID 157246969) has the molecular formula C46H67N7O9 and a molecular weight of 862.08 g/mol. Its IUPAC name is methane;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;3-morpholin-4-ylpropyl (2R)-1-[1-[(2R)-2-methyl-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)propanoyl]piperidin-4-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethane;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;3-morpholin-4-ylpropyl (2R)-1-[1-[(2R)-2-methyl-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)propanoyl]piperidin-4-yl]pyrrolidine-2-carboxylate
PubChem CID157246969
Molecular FormulaC46H67N7O9
Molecular Weight862.08 g/mol
Exact Mass861.50
IUPAC Namemethane;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;3-morpholin-4-ylpropyl (2R)-1-[1-[(2R)-2-methyl-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)propanoyl]piperidin-4-yl]pyrrolidine-2-carboxylate
SMILESC.COC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.Cc1cc(C[C@@H](C)C(=O)N2CCC(N3CCC[C@@H]3C(=O)OCCCN3CCOCC3)CC2)cc2oc(=O)[nH]c12
InChIInChI=1S/C29H42N4O6.C16H21N3O3.CH4/c1-20-17-22(19-25-26(20)30-29(36)39-25)18-21(2)27(34)32-10-6-23(7-11-32)33-9-3-5-24(33)28(35)38-14-4-8-31-12-15-37-16-13-31;1-22-16(21)18-9-7-13(8-10-18)19-11-6-12-4-2-3-5-14(12)17-15(19)20;/h17,19,21,23-24H,3-16,18H2,1-2H3,(H,30,36);2-5,13H,6-11H2,1H3,(H,17,20);1H4/t21-,24-;;/m1../s1
InChIKeyAVWXECQSUSUDDO-YONVIXBVSA-N
XLogP5.27
TPSA170.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.08
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methane;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;3-morpholin-4-ylpropyl (2R)-1-[1-[(2R)-2-methyl-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)propanoyl]piperidin-4-yl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;3-morpholin-4-ylpropyl (2R)-1-[1-[(2R)-2-methyl-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)propanoyl]piperidin-4-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methane;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;3-morpholin-4-ylpropyl (2R)-1-[1-[(2R)-2-methyl-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)propanoyl]piperidin-4-yl]pyrrolidine-2-carboxylate (CID 157246969) is methane;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;3-morpholin-4-ylpropyl (2R)-1-[1-[(2R)-2-methyl-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)propanoyl]piperidin-4-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methane;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;3-morpholin-4-ylpropyl (2R)-1-[1-[(2R)-2-methyl-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)propanoyl]piperidin-4-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methane;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;3-morpholin-4-ylpropyl (2R)-1-[1-[(2R)-2-methyl-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)propanoyl]piperidin-4-yl]pyrrolidine-2-carboxylate is C.COC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.Cc1cc(C[C@@H](C)C(=O)N2CCC(N3CCC[C@@H]3C(=O)OCCCN3CCOCC3)CC2)cc2oc(=O)[nH]c12.
What is the InChIKey of methane;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;3-morpholin-4-ylpropyl (2R)-1-[1-[(2R)-2-methyl-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)propanoyl]piperidin-4-yl]pyrrolidine-2-carboxylate?
The InChIKey is AVWXECQSUSUDDO-YONVIXBVSA-N. The full InChI is InChI=1S/C29H42N4O6.C16H21N3O3.CH4/c1-20-17-22(19-25-26(20)30-29(36)39-25)18-21(2)27(34)32-10-6-23(7-11-32)33-9-3-5-24(33)28(35)38-14-4-8-31-12-15-37-16-13-31;1-22-16(21)18-9-7-13(8-10-18)19-11-6-12-4-2-3-5-14(12)17-15(19)20;/h17,19,21,23-24H,3-16,18H2,1-2H3,(H,30,36);2-5,13H,6-11H2,1H3,(H,17,20);1H4/t21-,24-;;/m1../s1.
What are the key properties of methane;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;3-morpholin-4-ylpropyl (2R)-1-[1-[(2R)-2-methyl-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)propanoyl]piperidin-4-yl]pyrrolidine-2-carboxylate?
methane;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;3-morpholin-4-ylpropyl (2R)-1-[1-[(2R)-2-methyl-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)propanoyl]piperidin-4-yl]pyrrolidine-2-carboxylate has a molecular weight of 862.08 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;3-morpholin-4-ylpropyl (2R)-1-[1-[(2R)-2-methyl-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)propanoyl]piperidin-4-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 157246969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).