N-[(6aS,8S)-2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]piperidin-1-ium-4-carboxamide

C25H28ClN4O3+ — CID 11866424

IUPACN-[(6aS,8S)-2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]piperidin-1-ium-4-carboxamide
SMILESO=C(N[C@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@@H]2C1)C1CC[NH2+]CC1
InChIInChI=1S/C25H27ClN4O3/c26-18-4-1-15(2-5-18)17-3-6-21-20(13-17)25(33)30-12-9-19(14-22(30)24(32)29-21)28-23(31)16-7-10-27-11-8-16/h1-6,13,16,19,22,27H,7-12,14H2,(H,28,31)(H,29,32)/p+1/t19-,22-/m0/s1
InChIKeyMHNMBNWQHRVIDZ-UGKGYDQZSA-O
MW467.98 g/mol
LogP2.02
Rot. Bonds3

About N-[(6aS,8S)-2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]piperidin-1-ium-4-carboxamide

N-[(6aS,8S)-2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]piperidin-1-ium-4-carboxamide (PubChem CID 11866424) has the molecular formula C25H28ClN4O3+ and a molecular weight of 467.98 g/mol. Its IUPAC name is N-[(6aS,8S)-2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[(6aS,8S)-2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]piperidin-1-ium-4-carboxamide
PubChem CID11866424
Molecular FormulaC25H28ClN4O3+
Molecular Weight467.98 g/mol
Exact Mass467.18
IUPAC NameN-[(6aS,8S)-2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]piperidin-1-ium-4-carboxamide
SMILESO=C(N[C@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@@H]2C1)C1CC[NH2+]CC1
InChIInChI=1S/C25H27ClN4O3/c26-18-4-1-15(2-5-18)17-3-6-21-20(13-17)25(33)30-12-9-19(14-22(30)24(32)29-21)28-23(31)16-7-10-27-11-8-16/h1-6,13,16,19,22,27H,7-12,14H2,(H,28,31)(H,29,32)/p+1/t19-,22-/m0/s1
InChIKeyMHNMBNWQHRVIDZ-UGKGYDQZSA-O
XLogP2.02
TPSA95.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(6aS,8S)-2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]piperidin-1-ium-4-carboxamide with MolForge

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Related Compounds

N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-ethylbutanamide
CID 5020440
N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
CID 3729993
(6aS,8S)-8-amino-2-(4-chlorophenyl)-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 25390921
(4R)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide
CID 11882905
(2R)-N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyrrolidine-2-carboxamide
CID 11866415
N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide
CID 11866401
1-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-propan-2-ylurea
CID 9424312
N-[(6aS,8S)-6,12-dioxo-2-thiophen-3-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide
CID 9424302
3-(2-aminoacetyl)-9-(4-chlorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3745628
N-[(6aS,8R)-3-chloro-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-(methylamino)acetamide
CID 163142557
(4S)-N-[(6aS,8S)-6,12-dioxo-2-[3-(trifluoromethyl)phenyl]-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide
CID 163012066
N-[(6aS,8S)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 26763486

Frequently Asked Questions

What is the IUPAC name of N-[(6aS,8S)-2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]piperidin-1-ium-4-carboxamide?
The IUPAC name of N-[(6aS,8S)-2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]piperidin-1-ium-4-carboxamide (CID 11866424) is N-[(6aS,8S)-2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for N-[(6aS,8S)-2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for N-[(6aS,8S)-2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]piperidin-1-ium-4-carboxamide is O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@@H]2C1)C1CC[NH2+]CC1.
What is the InChIKey of N-[(6aS,8S)-2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]piperidin-1-ium-4-carboxamide?
The InChIKey is MHNMBNWQHRVIDZ-UGKGYDQZSA-O. The full InChI is InChI=1S/C25H27ClN4O3/c26-18-4-1-15(2-5-18)17-3-6-21-20(13-17)25(33)30-12-9-19(14-22(30)24(32)29-21)28-23(31)16-7-10-27-11-8-16/h1-6,13,16,19,22,27H,7-12,14H2,(H,28,31)(H,29,32)/p+1/t19-,22-/m0/s1.
What are the key properties of N-[(6aS,8S)-2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]piperidin-1-ium-4-carboxamide?
N-[(6aS,8S)-2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]piperidin-1-ium-4-carboxamide has a molecular weight of 467.98 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS,8S)-2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 11866424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).