N-[(6aS,8R)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(dimethylamino)benzamide

C29H30N4O4 — CID 163174984

IUPACN-[(6aS,8R)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(dimethylamino)benzamide
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)c4ccc(N(C)C)cc4)C[C@H]2C(=O)N3)cc1
InChIInChI=1S/C29H30N4O4/c1-32(2)22-9-4-19(5-10-22)27(34)30-21-14-15-33-26(17-21)28(35)31-25-13-8-20(16-24(25)29(33)36)18-6-11-23(37-3)12-7-18/h4-13,16,21,26H,14-15,17H2,1-3H3,(H,30,34)(H,31,35)/t21-,26+/m1/s1
InChIKeyWXEXKXBFYWHIAG-RLWLMLJZSA-N
MW498.58 g/mol
LogP3.78
Rot. Bonds5

About N-[(6aS,8R)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(dimethylamino)benzamide

N-[(6aS,8R)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(dimethylamino)benzamide (PubChem CID 163174984) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[(6aS,8R)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[(6aS,8R)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(dimethylamino)benzamide
PubChem CID163174984
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC NameN-[(6aS,8R)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(dimethylamino)benzamide
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)c4ccc(N(C)C)cc4)C[C@H]2C(=O)N3)cc1
InChIInChI=1S/C29H30N4O4/c1-32(2)22-9-4-19(5-10-22)27(34)30-21-14-15-33-26(17-21)28(35)31-25-13-8-20(16-24(25)29(33)36)18-6-11-23(37-3)12-7-18/h4-13,16,21,26H,14-15,17H2,1-3H3,(H,30,34)(H,31,35)/t21-,26+/m1/s1
InChIKeyWXEXKXBFYWHIAG-RLWLMLJZSA-N
XLogP3.78
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(6aS,8R)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(dimethylamino)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6aS,8R)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[(6aS,8R)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(dimethylamino)benzamide (CID 163174984) is N-[(6aS,8R)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[(6aS,8R)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[(6aS,8R)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(dimethylamino)benzamide is COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)c4ccc(N(C)C)cc4)C[C@H]2C(=O)N3)cc1.
What is the InChIKey of N-[(6aS,8R)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(dimethylamino)benzamide?
The InChIKey is WXEXKXBFYWHIAG-RLWLMLJZSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-32(2)22-9-4-19(5-10-22)27(34)30-21-14-15-33-26(17-21)28(35)31-25-13-8-20(16-24(25)29(33)36)18-6-11-23(37-3)12-7-18/h4-13,16,21,26H,14-15,17H2,1-3H3,(H,30,34)(H,31,35)/t21-,26+/m1/s1.
What are the key properties of N-[(6aS,8R)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(dimethylamino)benzamide?
N-[(6aS,8R)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(dimethylamino)benzamide has a molecular weight of 498.58 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS,8R)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 163174984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).