cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate

C31H42N4O4 — CID 139566881

IUPACcyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate
SMILESCc1cc(C2=Nc3cc(CNC(C(=O)OC4CCCC4)[C@@H](C)C=O)ccc3CCC2CCN(C)C)c[nH]c1=O
InChIInChI=1S/C31H42N4O4/c1-20-15-25(18-33-30(20)37)29-24(13-14-35(3)4)12-11-23-10-9-22(16-27(23)34-29)17-32-28(21(2)19-36)31(38)39-26-7-5-6-8-26/h9-10,15-16,18-19,21,24,26,28,32H,5-8,11-14,17H2,1-4H3,(H,33,37)/t21-,24?,28?/m0/s1
InChIKeyHNBHXDWWIZCARI-NWXIOREVSA-N
MW534.70 g/mol
LogP4.10
Rot. Bonds11

About cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate

cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate (PubChem CID 139566881) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namecyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate
PubChem CID139566881
Molecular FormulaC31H42N4O4
Molecular Weight534.70 g/mol
Exact Mass534.32
IUPAC Namecyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate
SMILESCc1cc(C2=Nc3cc(CNC(C(=O)OC4CCCC4)[C@@H](C)C=O)ccc3CCC2CCN(C)C)c[nH]c1=O
InChIInChI=1S/C31H42N4O4/c1-20-15-25(18-33-30(20)37)29-24(13-14-35(3)4)12-11-23-10-9-22(16-27(23)34-29)17-32-28(21(2)19-36)31(38)39-26-7-5-6-8-26/h9-10,15-16,18-19,21,24,26,28,32H,5-8,11-14,17H2,1-4H3,(H,33,37)/t21-,24?,28?/m0/s1
InChIKeyHNBHXDWWIZCARI-NWXIOREVSA-N
XLogP4.10
TPSA103.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate?
The IUPAC name of cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate (CID 139566881) is cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate.
What is the SMILES notation for cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate?
The canonical SMILES for cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate is Cc1cc(C2=Nc3cc(CNC(C(=O)OC4CCCC4)[C@@H](C)C=O)ccc3CCC2CCN(C)C)c[nH]c1=O.
What is the InChIKey of cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate?
The InChIKey is HNBHXDWWIZCARI-NWXIOREVSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-20-15-25(18-33-30(20)37)29-24(13-14-35(3)4)12-11-23-10-9-22(16-27(23)34-29)17-32-28(21(2)19-36)31(38)39-26-7-5-6-8-26/h9-10,15-16,18-19,21,24,26,28,32H,5-8,11-14,17H2,1-4H3,(H,33,37)/t21-,24?,28?/m0/s1.
What are the key properties of cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate?
cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate has a molecular weight of 534.70 g/mol, XLogP of 4.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 139566881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).