2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(3-methyl-2,4-dioxo-6,7,8,9-tetrahydro-1H-pyrimido[5,4-b]indol-5-yl)methyl]phenyl]acetamide

C33H38N4O4 — CID 142035019

IUPAC2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(3-methyl-2,4-dioxo-6,7,8,9-tetrahydro-1H-pyrimido[5,4-b]indol-5-yl)methyl]phenyl]acetamide
SMILESCn1c(=O)[nH]c2c3c(n(Cc4ccc(C(C(=O)N[C@@H](CO)c5ccccc5)C5CCCC5)cc4)c2c1=O)CCCC3
InChIInChI=1S/C33H38N4O4/c1-36-32(40)30-29(35-33(36)41)25-13-7-8-14-27(25)37(30)19-21-15-17-24(18-16-21)28(23-11-5-6-12-23)31(39)34-26(20-38)22-9-3-2-4-10-22/h2-4,9-10,15-18,23,26,28,38H,5-8,11-14,19-20H2,1H3,(H,34,39)(H,35,41)/t26-,28?/m0/s1
InChIKeyULYDGNMADZSEQF-QODXOHEASA-N
MW554.69 g/mol
LogP4.08
Rot. Bonds8

About 2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(3-methyl-2,4-dioxo-6,7,8,9-tetrahydro-1H-pyrimido[5,4-b]indol-5-yl)methyl]phenyl]acetamide

2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(3-methyl-2,4-dioxo-6,7,8,9-tetrahydro-1H-pyrimido[5,4-b]indol-5-yl)methyl]phenyl]acetamide (PubChem CID 142035019) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is 2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(3-methyl-2,4-dioxo-6,7,8,9-tetrahydro-1H-pyrimido[5,4-b]indol-5-yl)methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(3-methyl-2,4-dioxo-6,7,8,9-tetrahydro-1H-pyrimido[5,4-b]indol-5-yl)methyl]phenyl]acetamide
PubChem CID142035019
Molecular FormulaC33H38N4O4
Molecular Weight554.69 g/mol
Exact Mass554.29
IUPAC Name2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(3-methyl-2,4-dioxo-6,7,8,9-tetrahydro-1H-pyrimido[5,4-b]indol-5-yl)methyl]phenyl]acetamide
SMILESCn1c(=O)[nH]c2c3c(n(Cc4ccc(C(C(=O)N[C@@H](CO)c5ccccc5)C5CCCC5)cc4)c2c1=O)CCCC3
InChIInChI=1S/C33H38N4O4/c1-36-32(40)30-29(35-33(36)41)25-13-7-8-14-27(25)37(30)19-21-15-17-24(18-16-21)28(23-11-5-6-12-23)31(39)34-26(20-38)22-9-3-2-4-10-22/h2-4,9-10,15-18,23,26,28,38H,5-8,11-14,19-20H2,1H3,(H,34,39)(H,35,41)/t26-,28?/m0/s1
InChIKeyULYDGNMADZSEQF-QODXOHEASA-N
XLogP4.08
TPSA109.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(3-methyl-2,4-dioxo-6,7,8,9-tetrahydro-1H-pyrimido[5,4-b]indol-5-yl)methyl]phenyl]acetamide with MolForge

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Related Compounds

(2S)-2-cyclopentyl-2-[4-[[1,3-dimethyl-8-(3-methylphenyl)-2,6-dioxopurin-7-yl]methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 10189025
2-cycloheptyl-2-[4-[(2,3-dimethylindol-1-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 54565773
(2S)-2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(2-methylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetamide
CID 10279530
2-cyclohexyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(4-methylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetamide
CID 142034937
(2S)-2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]acetamide
CID 10118385
(2S)-2-cyclohexyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 10119877
(2S)-2-cyclopentyl-2-[4-[(4-ethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 142102968
(2S)-2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[[2-methyl-4-(trifluoromethyl)pyrido[2,3-b]indol-9-yl]methyl]phenyl]acetamide
CID 10188596
actinium;[4-[1-[[2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetyl]amino]-2-hydroxyethyl]phenyl]azanide
CID 22896621
(2S)-2-cyclopentyl-2-phenyl-N-[(1R)-2-phenyl-1-(4-phenylphenyl)ethyl]acetamide
CID 95180846
2-cycloheptyl-2-[4-[(2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid
CID 22896608
methyl 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoate
CID 58136732

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(3-methyl-2,4-dioxo-6,7,8,9-tetrahydro-1H-pyrimido[5,4-b]indol-5-yl)methyl]phenyl]acetamide?
The IUPAC name of 2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(3-methyl-2,4-dioxo-6,7,8,9-tetrahydro-1H-pyrimido[5,4-b]indol-5-yl)methyl]phenyl]acetamide (CID 142035019) is 2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(3-methyl-2,4-dioxo-6,7,8,9-tetrahydro-1H-pyrimido[5,4-b]indol-5-yl)methyl]phenyl]acetamide.
What is the SMILES notation for 2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(3-methyl-2,4-dioxo-6,7,8,9-tetrahydro-1H-pyrimido[5,4-b]indol-5-yl)methyl]phenyl]acetamide?
The canonical SMILES for 2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(3-methyl-2,4-dioxo-6,7,8,9-tetrahydro-1H-pyrimido[5,4-b]indol-5-yl)methyl]phenyl]acetamide is Cn1c(=O)[nH]c2c3c(n(Cc4ccc(C(C(=O)N[C@@H](CO)c5ccccc5)C5CCCC5)cc4)c2c1=O)CCCC3.
What is the InChIKey of 2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(3-methyl-2,4-dioxo-6,7,8,9-tetrahydro-1H-pyrimido[5,4-b]indol-5-yl)methyl]phenyl]acetamide?
The InChIKey is ULYDGNMADZSEQF-QODXOHEASA-N. The full InChI is InChI=1S/C33H38N4O4/c1-36-32(40)30-29(35-33(36)41)25-13-7-8-14-27(25)37(30)19-21-15-17-24(18-16-21)28(23-11-5-6-12-23)31(39)34-26(20-38)22-9-3-2-4-10-22/h2-4,9-10,15-18,23,26,28,38H,5-8,11-14,19-20H2,1H3,(H,34,39)(H,35,41)/t26-,28?/m0/s1.
What are the key properties of 2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(3-methyl-2,4-dioxo-6,7,8,9-tetrahydro-1H-pyrimido[5,4-b]indol-5-yl)methyl]phenyl]acetamide?
2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(3-methyl-2,4-dioxo-6,7,8,9-tetrahydro-1H-pyrimido[5,4-b]indol-5-yl)methyl]phenyl]acetamide has a molecular weight of 554.69 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(3-methyl-2,4-dioxo-6,7,8,9-tetrahydro-1H-pyrimido[5,4-b]indol-5-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 142035019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).