(6-amino-5-methyl-3-pyridinyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate

C34H47N7O4 — CID 91187235

IUPAC(6-amino-5-methyl-3-pyridinyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate
SMILESCc1cc(COC(=O)N2CC[C@@H](N3CCc4ccccc4NC3=O)C[C@@]2(CC=O)N2CCC(N3CCCCC3)CC2)cnc1N
InChIInChI=1S/C34H47N7O4/c1-25-21-26(23-36-31(25)35)24-45-33(44)41-19-12-29(40-18-9-27-7-3-4-8-30(27)37-32(40)43)22-34(41,13-20-42)39-16-10-28(11-17-39)38-14-5-2-6-15-38/h3-4,7-8,20-21,23,28-29H,2,5-6,9-19,22,24H2,1H3,(H2,35,36)(H,37,43)/t29-,34+/m1/s1
InChIKeyPTQLZVOVVUGEGQ-SJHOIFEDSA-N
MW617.80 g/mol
LogP4.40
Rot. Bonds7

About (6-amino-5-methyl-3-pyridinyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate

(6-amino-5-methyl-3-pyridinyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate (PubChem CID 91187235) has the molecular formula C34H47N7O4 and a molecular weight of 617.80 g/mol. Its IUPAC name is (6-amino-5-methyl-3-pyridinyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name(6-amino-5-methyl-3-pyridinyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate
PubChem CID91187235
Molecular FormulaC34H47N7O4
Molecular Weight617.80 g/mol
Exact Mass617.37
IUPAC Name(6-amino-5-methyl-3-pyridinyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate
SMILESCc1cc(COC(=O)N2CC[C@@H](N3CCc4ccccc4NC3=O)C[C@@]2(CC=O)N2CCC(N3CCCCC3)CC2)cnc1N
InChIInChI=1S/C34H47N7O4/c1-25-21-26(23-36-31(25)35)24-45-33(44)41-19-12-29(40-18-9-27-7-3-4-8-30(27)37-32(40)43)22-34(41,13-20-42)39-16-10-28(11-17-39)38-14-5-2-6-15-38/h3-4,7-8,20-21,23,28-29H,2,5-6,9-19,22,24H2,1H3,(H2,35,36)(H,37,43)/t29-,34+/m1/s1
InChIKeyPTQLZVOVVUGEGQ-SJHOIFEDSA-N
XLogP4.40
TPSA124.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.80
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6-amino-5-methyl-3-pyridinyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate 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

(4-amino-3,5-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 91166399
(4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-2-(4-cyclopentylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
CID 90836004
(4-amino-3-bromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 91547320
(3-bromo-4-hydroxyphenyl)methyl (2R,4R)-2-(4-cycloheptylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
CID 91418228
(3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-[4-(4,4-dimethylpiperidin-1-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
CID 91058065
(3,4-dibromophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
CID 91249016
(3-bromo-4-hydroxyphenyl)methyl (2R,4S)-2-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
CID 91393661
(4-amino-3,5-dibromophenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-4-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 91298499
(3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
CID 91595698
(3,4-diethylphenyl)methyl (2R,4R)-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
CID 90729418
(3,5-dibromo-4-hydroxyphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-4-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 91392844
(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 (6-amino-5-methyl-3-pyridinyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate?
The IUPAC name of (6-amino-5-methyl-3-pyridinyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate (CID 91187235) is (6-amino-5-methyl-3-pyridinyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for (6-amino-5-methyl-3-pyridinyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for (6-amino-5-methyl-3-pyridinyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate is Cc1cc(COC(=O)N2CC[C@@H](N3CCc4ccccc4NC3=O)C[C@@]2(CC=O)N2CCC(N3CCCCC3)CC2)cnc1N.
What is the InChIKey of (6-amino-5-methyl-3-pyridinyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate?
The InChIKey is PTQLZVOVVUGEGQ-SJHOIFEDSA-N. The full InChI is InChI=1S/C34H47N7O4/c1-25-21-26(23-36-31(25)35)24-45-33(44)41-19-12-29(40-18-9-27-7-3-4-8-30(27)37-32(40)43)22-34(41,13-20-42)39-16-10-28(11-17-39)38-14-5-2-6-15-38/h3-4,7-8,20-21,23,28-29H,2,5-6,9-19,22,24H2,1H3,(H2,35,36)(H,37,43)/t29-,34+/m1/s1.
What are the key properties of (6-amino-5-methyl-3-pyridinyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate?
(6-amino-5-methyl-3-pyridinyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate has a molecular weight of 617.80 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-5-methyl-3-pyridinyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 91187235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).