[2-[[(6aS,8S)-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium

C24H29N4O3+ — CID 11943255

IUPAC[2-[[(6aS,8S)-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium
SMILESC[NH2+]CC(=O)N[C@H]1CCN2C(=O)c3cc(-c4cccc(C)c4C)ccc3NC(=O)[C@@H]2C1
InChIInChI=1S/C24H28N4O3/c1-14-5-4-6-18(15(14)2)16-7-8-20-19(11-16)24(31)28-10-9-17(26-22(29)13-25-3)12-21(28)23(30)27-20/h4-8,11,17,21,25H,9-10,12-13H2,1-3H3,(H,26,29)(H,27,30)/p+1/t17-,21-/m0/s1
InChIKeyCWCLCLOSYQHRGB-UWJYYQICSA-O
MW421.52 g/mol
LogP1.21
Rot. Bonds4

About [2-[[(6aS,8S)-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium

[2-[[(6aS,8S)-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium (PubChem CID 11943255) has the molecular formula C24H29N4O3+ and a molecular weight of 421.52 g/mol. Its IUPAC name is [2-[[(6aS,8S)-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[[(6aS,8S)-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium
PubChem CID11943255
Molecular FormulaC24H29N4O3+
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name[2-[[(6aS,8S)-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium
SMILESC[NH2+]CC(=O)N[C@H]1CCN2C(=O)c3cc(-c4cccc(C)c4C)ccc3NC(=O)[C@@H]2C1
InChIInChI=1S/C24H28N4O3/c1-14-5-4-6-18(15(14)2)16-7-8-20-19(11-16)24(31)28-10-9-17(26-22(29)13-25-3)12-21(28)23(30)27-20/h4-8,11,17,21,25H,9-10,12-13H2,1-3H3,(H,26,29)(H,27,30)/p+1/t17-,21-/m0/s1
InChIKeyCWCLCLOSYQHRGB-UWJYYQICSA-O
XLogP1.21
TPSA95.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [2-[[(6aS,8S)-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-[[(6aS,8S)-6,12-dioxo-2-[3-(trifluoromethyl)phenyl]-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium
CID 7134933
N-[(6aS,8S)-2-(2,3-dimethylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzamide
CID 11942804
[2-[[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium
CID 9421159
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
N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide
CID 9424299
N-[(6aS,8S)-2-(2,4-difluorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide
CID 9424300
N-[2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide
CID 3697000
(6aS,7S)-7-amino-2-(2,3-dimethylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 11941548
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
2-(benzenesulfonyl)-N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)acetamide
CID 3778791
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-(2-fluorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 73149198

Frequently Asked Questions

What is the IUPAC name of [2-[[(6aS,8S)-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[[(6aS,8S)-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium (CID 11943255) is [2-[[(6aS,8S)-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[[(6aS,8S)-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[[(6aS,8S)-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium is C[NH2+]CC(=O)N[C@H]1CCN2C(=O)c3cc(-c4cccc(C)c4C)ccc3NC(=O)[C@@H]2C1.
What is the InChIKey of [2-[[(6aS,8S)-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium?
The InChIKey is CWCLCLOSYQHRGB-UWJYYQICSA-O. The full InChI is InChI=1S/C24H28N4O3/c1-14-5-4-6-18(15(14)2)16-7-8-20-19(11-16)24(31)28-10-9-17(26-22(29)13-25-3)12-21(28)23(30)27-20/h4-8,11,17,21,25H,9-10,12-13H2,1-3H3,(H,26,29)(H,27,30)/p+1/t17-,21-/m0/s1.
What are the key properties of [2-[[(6aS,8S)-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium?
[2-[[(6aS,8S)-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium has a molecular weight of 421.52 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(6aS,8S)-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 11943255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).