N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-phenylheptan-2-yl]adamantane-1-carboxamide

C30H36ClNO2 — CID 157351896

IUPACN-[(2S)-1-(4-chlorophenyl)-3-oxo-7-phenylheptan-2-yl]adamantane-1-carboxamide
SMILESO=C(CCCCc1ccccc1)[C@H](Cc1ccc(Cl)cc1)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H36ClNO2/c31-26-12-10-22(11-13-26)17-27(28(33)9-5-4-8-21-6-2-1-3-7-21)32-29(34)30-18-23-14-24(19-30)16-25(15-23)20-30/h1-3,6-7,10-13,23-25,27H,4-5,8-9,14-20H2,(H,32,34)/t23?,24?,25?,27-,30?/m0/s1
InChIKeyBHQBTVMMXBDMAP-MXSGXTRDSA-N
MW478.08 g/mol
LogP6.57
Rot. Bonds10

About N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-phenylheptan-2-yl]adamantane-1-carboxamide

N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-phenylheptan-2-yl]adamantane-1-carboxamide (PubChem CID 157351896) has the molecular formula C30H36ClNO2 and a molecular weight of 478.08 g/mol. Its IUPAC name is N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-phenylheptan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-chlorophenyl)-3-oxo-7-phenylheptan-2-yl]adamantane-1-carboxamide
PubChem CID157351896
Molecular FormulaC30H36ClNO2
Molecular Weight478.08 g/mol
Exact Mass477.24
IUPAC NameN-[(2S)-1-(4-chlorophenyl)-3-oxo-7-phenylheptan-2-yl]adamantane-1-carboxamide
SMILESO=C(CCCCc1ccccc1)[C@H](Cc1ccc(Cl)cc1)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H36ClNO2/c31-26-12-10-22(11-13-26)17-27(28(33)9-5-4-8-21-6-2-1-3-7-21)32-29(34)30-18-23-14-24(19-30)16-25(15-23)20-30/h1-3,6-7,10-13,23-25,27H,4-5,8-9,14-20H2,(H,32,34)/t23?,24?,25?,27-,30?/m0/s1
InChIKeyBHQBTVMMXBDMAP-MXSGXTRDSA-N
XLogP6.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.08
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-phenylheptan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-phenylheptan-2-yl]adamantane-1-carboxamide (CID 157351896) is N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-phenylheptan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-phenylheptan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-phenylheptan-2-yl]adamantane-1-carboxamide is O=C(CCCCc1ccccc1)[C@H](Cc1ccc(Cl)cc1)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-phenylheptan-2-yl]adamantane-1-carboxamide?
The InChIKey is BHQBTVMMXBDMAP-MXSGXTRDSA-N. The full InChI is InChI=1S/C30H36ClNO2/c31-26-12-10-22(11-13-26)17-27(28(33)9-5-4-8-21-6-2-1-3-7-21)32-29(34)30-18-23-14-24(19-30)16-25(15-23)20-30/h1-3,6-7,10-13,23-25,27H,4-5,8-9,14-20H2,(H,32,34)/t23?,24?,25?,27-,30?/m0/s1.
What are the key properties of N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-phenylheptan-2-yl]adamantane-1-carboxamide?
N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-phenylheptan-2-yl]adamantane-1-carboxamide has a molecular weight of 478.08 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-phenylheptan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 157351896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).