(1R)-1-[(4-amino-3,5-dimethylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid

C37H53N6O4+ — CID 87635665

IUPAC(1R)-1-[(4-amino-3,5-dimethylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
SMILESCc1cc(C[N@+]2(C(=O)O)CCC(N3CCc4ccccc4NC3=O)CC2(CC=O)N2CCC(C3CCN(C)CC3)CC2)cc(C)c1N
InChIInChI=1S/C37H52N6O4/c1-26-22-28(23-27(2)34(26)38)25-43(36(46)47)20-13-32(42-19-12-31-6-4-5-7-33(31)39-35(42)45)24-37(43,14-21-44)41-17-10-30(11-18-41)29-8-15-40(3)16-9-29/h4-7,21-23,29-30,32H,8-20,24-25,38H2,1-3H3,(H-,39,45,46,47)/p+1/t32?,37?,43-/m0/s1
InChIKeyYWGZNCNFWGWQQC-SRYRXSPUSA-O
MW645.87 g/mol
LogP5.47
Rot. Bonds7

About (1R)-1-[(4-amino-3,5-dimethylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid

(1R)-1-[(4-amino-3,5-dimethylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid (PubChem CID 87635665) has the molecular formula C37H53N6O4+ and a molecular weight of 645.87 g/mol. Its IUPAC name is (1R)-1-[(4-amino-3,5-dimethylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-1-[(4-amino-3,5-dimethylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
PubChem CID87635665
Molecular FormulaC37H53N6O4+
Molecular Weight645.87 g/mol
Exact Mass645.41
IUPAC Name(1R)-1-[(4-amino-3,5-dimethylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
SMILESCc1cc(C[N@+]2(C(=O)O)CCC(N3CCc4ccccc4NC3=O)CC2(CC=O)N2CCC(C3CCN(C)CC3)CC2)cc(C)c1N
InChIInChI=1S/C37H52N6O4/c1-26-22-28(23-27(2)34(26)38)25-43(36(46)47)20-13-32(42-19-12-31-6-4-5-7-33(31)39-35(42)45)24-37(43,14-21-44)41-17-10-30(11-18-41)29-8-15-40(3)16-9-29/h4-7,21-23,29-30,32H,8-20,24-25,38H2,1-3H3,(H-,39,45,46,47)/p+1/t32?,37?,43-/m0/s1
InChIKeyYWGZNCNFWGWQQC-SRYRXSPUSA-O
XLogP5.47
TPSA119.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.87
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1R)-1-[(4-amino-3,5-dimethylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
CID 87635242
(1R)-1-[(4-chloro-3,5-dimethylphenyl)methyl]-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
CID 87635257
(1R)-1-[(3,5-dibromophenyl)methyl]-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
CID 87634904
(1R)-1-[(4-amino-3,5-dibromophenyl)methyl]-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate
CID 87633663
(1R)-1-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate
CID 87914489
(1R)-1-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate
CID 87137948
(1R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate
CID 87635693
(1R)-1-[(4-amino-3-bromophenyl)methyl]-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate
CID 87635392
(1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
CID 87635704
(1R)-1-[(3,5-dichloro-4-hydroxyphenyl)methyl]-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate
CID 87635968
(1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
CID 87636518
(4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate
CID 90721326

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4-amino-3,5-dimethylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R)-1-[(4-amino-3,5-dimethylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid (CID 87635665) is (1R)-1-[(4-amino-3,5-dimethylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R)-1-[(4-amino-3,5-dimethylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R)-1-[(4-amino-3,5-dimethylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid is Cc1cc(C[N@+]2(C(=O)O)CCC(N3CCc4ccccc4NC3=O)CC2(CC=O)N2CCC(C3CCN(C)CC3)CC2)cc(C)c1N.
What is the InChIKey of (1R)-1-[(4-amino-3,5-dimethylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?
The InChIKey is YWGZNCNFWGWQQC-SRYRXSPUSA-O. The full InChI is InChI=1S/C37H52N6O4/c1-26-22-28(23-27(2)34(26)38)25-43(36(46)47)20-13-32(42-19-12-31-6-4-5-7-33(31)39-35(42)45)24-37(43,14-21-44)41-17-10-30(11-18-41)29-8-15-40(3)16-9-29/h4-7,21-23,29-30,32H,8-20,24-25,38H2,1-3H3,(H-,39,45,46,47)/p+1/t32?,37?,43-/m0/s1.
What are the key properties of (1R)-1-[(4-amino-3,5-dimethylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?
(1R)-1-[(4-amino-3,5-dimethylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid has a molecular weight of 645.87 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4-amino-3,5-dimethylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 87635665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).