azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone

C29H40N2O2 — CID 98537815

IUPACazepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(C(=O)C23C[C@H]4C[C@H](C2)CC(c2ccccc2)(C4)C3)CC1)N1CCCCCC1
InChIInChI=1S/C29H40N2O2/c32-26(30-12-6-1-2-7-13-30)24-10-14-31(15-11-24)27(33)29-19-22-16-23(20-29)18-28(17-22,21-29)25-8-4-3-5-9-25/h3-5,8-9,22-24H,1-2,6-7,10-21H2/t22-,23-,28?,29?/m0/s1
InChIKeyZONXDOYRNCFWQZ-AEACUUAWSA-N
MW448.65 g/mol
LogP5.17
Rot. Bonds3

About azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone

azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone (PubChem CID 98537815) has the molecular formula C29H40N2O2 and a molecular weight of 448.65 g/mol. Its IUPAC name is azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone
PubChem CID98537815
Molecular FormulaC29H40N2O2
Molecular Weight448.65 g/mol
Exact Mass448.31
IUPAC Nameazepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(C(=O)C23C[C@H]4C[C@H](C2)CC(c2ccccc2)(C4)C3)CC1)N1CCCCCC1
InChIInChI=1S/C29H40N2O2/c32-26(30-12-6-1-2-7-13-30)24-10-14-31(15-11-24)27(33)29-19-22-16-23(20-29)18-28(17-22,21-29)25-8-4-3-5-9-25/h3-5,8-9,22-24H,1-2,6-7,10-21H2/t22-,23-,28?,29?/m0/s1
InChIKeyZONXDOYRNCFWQZ-AEACUUAWSA-N
XLogP5.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510423
(4-methylpiperidin-1-yl)-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510430
1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone
CID 130269344
1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid
CID 98043389
3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid
CID 130247690
1-cyclopropyl-3-[4-(3-phenyladamantane-1-carbonyl)piperazin-1-yl]propan-2-one
CID 159393211
3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone
CID 52990849
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
[4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone
CID 98171398
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-phenyladamantane-1-carboxylate
CID 42885164
(3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-pyrrolidin-1-ylmethanone
CID 142519925
1-[(5R,7R)-3-hydroxyadamantane-1-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 98512410

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone (CID 98537815) is azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone is O=C(C1CCN(C(=O)C23C[C@H]4C[C@H](C2)CC(c2ccccc2)(C4)C3)CC1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone?
The InChIKey is ZONXDOYRNCFWQZ-AEACUUAWSA-N. The full InChI is InChI=1S/C29H40N2O2/c32-26(30-12-6-1-2-7-13-30)24-10-14-31(15-11-24)27(33)29-19-22-16-23(20-29)18-28(17-22,21-29)25-8-4-3-5-9-25/h3-5,8-9,22-24H,1-2,6-7,10-21H2/t22-,23-,28?,29?/m0/s1.
What are the key properties of azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone?
azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone has a molecular weight of 448.65 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 98537815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).