CID 142972464

C29H39ClN6O3 — CID 142972464

IUPAC—
SMILESNCl.[H]/N=C(/c1c(O)nc(C(CC)N(CCCN)C(=O)c2ccc(C)cc2)n(Cc2ccccc2)c1=O)C(C)C
InChIInChI=1S/C29H37N5O3.ClH2N/c1-5-23(33(17-9-16-30)28(36)22-14-12-20(4)13-15-22)26-32-27(35)24(25(31)19(2)3)29(37)34(26)18-21-10-7-6-8-11-21;1-2/h6-8,10-15,19,23,31,35H,5,9,16-18,30H2,1-4H3;2H2/b31-25+;
InChIKeyPPAUYNSARJXZEO-YRFGZABDSA-N
MW555.12 g/mol
LogP4.37
Rot. Bonds11

About CID 142972464

CID 142972464 (PubChem CID 142972464) has the molecular formula C29H39ClN6O3 and a molecular weight of 555.12 g/mol.

Molecular Properties

Compound NameCID 142972464
PubChem CID142972464
Molecular FormulaC29H39ClN6O3
Molecular Weight555.12 g/mol
Exact Mass554.28
IUPAC Name—
SMILESNCl.[H]/N=C(/c1c(O)nc(C(CC)N(CCCN)C(=O)c2ccc(C)cc2)n(Cc2ccccc2)c1=O)C(C)C
InChIInChI=1S/C29H37N5O3.ClH2N/c1-5-23(33(17-9-16-30)28(36)22-14-12-20(4)13-15-22)26-32-27(35)24(25(31)19(2)3)29(37)34(26)18-21-10-7-6-8-11-21;1-2/h6-8,10-15,19,23,31,35H,5,9,16-18,30H2,1-4H3;2H2/b31-25+;
InChIKeyPPAUYNSARJXZEO-YRFGZABDSA-N
XLogP4.37
TPSA151.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.12
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 54758307
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CID 54756913
N-(3-aminopropyl)-N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide
CID 22222315
N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)propyl]-4-methylbenzamide
CID 11598082
2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide
CID 69426709
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxo-5a,9a-dihydro-[1]benzofuro[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
CID 70987427
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-propan-2-ylbenzamide
CID 54758034
2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
CID 69018768
N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-3-methylbenzamide
CID 22222357
4-acetamido-N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]benzamide
CID 21022333
N-(3-aminopropyl)-N-[1-[1-benzyl-4-methyl-5-(morpholine-4-carbonyl)-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
CID 10347763
N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
CID 21076869

Frequently Asked Questions

What is the IUPAC name of CID 142972464?
The IUPAC name of CID 142972464 (CID 142972464) is not available.
What is the SMILES notation for CID 142972464?
The canonical SMILES for CID 142972464 is NCl.[H]/N=C(/c1c(O)nc(C(CC)N(CCCN)C(=O)c2ccc(C)cc2)n(Cc2ccccc2)c1=O)C(C)C.
What is the InChIKey of CID 142972464?
The InChIKey is PPAUYNSARJXZEO-YRFGZABDSA-N. The full InChI is InChI=1S/C29H37N5O3.ClH2N/c1-5-23(33(17-9-16-30)28(36)22-14-12-20(4)13-15-22)26-32-27(35)24(25(31)19(2)3)29(37)34(26)18-21-10-7-6-8-11-21;1-2/h6-8,10-15,19,23,31,35H,5,9,16-18,30H2,1-4H3;2H2/b31-25+;.
What are the key properties of CID 142972464?
CID 142972464 has a molecular weight of 555.12 g/mol, XLogP of 4.37, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142972464 is sourced from PubChem (CID 142972464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).