3,5,7-trimethyl-N-[(4S)-2-oxoazepan-4-yl]adamantane-1-carboxamide

C20H32N2O2 — CID 68593909

IUPAC3,5,7-trimethyl-N-[(4S)-2-oxoazepan-4-yl]adamantane-1-carboxamide
SMILESCC12CC3(C)CC(C)(C1)CC(C(=O)N[C@H]1CCCNC(=O)C1)(C2)C3
InChIInChI=1S/C20H32N2O2/c1-17-8-18(2)10-19(3,9-17)13-20(11-17,12-18)16(24)22-14-5-4-6-21-15(23)7-14/h14H,4-13H2,1-3H3,(H,21,23)(H,22,24)/t14-,17?,18?,19?,20?/m0/s1
InChIKeyZUJGNFMLBUKYKQ-WMLOPIRWSA-N
MW332.49 g/mol
LogP3.16
Rot. Bonds2

About 3,5,7-trimethyl-N-[(4S)-2-oxoazepan-4-yl]adamantane-1-carboxamide

3,5,7-trimethyl-N-[(4S)-2-oxoazepan-4-yl]adamantane-1-carboxamide (PubChem CID 68593909) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 3,5,7-trimethyl-N-[(4S)-2-oxoazepan-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3,5,7-trimethyl-N-[(4S)-2-oxoazepan-4-yl]adamantane-1-carboxamide
PubChem CID68593909
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name3,5,7-trimethyl-N-[(4S)-2-oxoazepan-4-yl]adamantane-1-carboxamide
SMILESCC12CC3(C)CC(C)(C1)CC(C(=O)N[C@H]1CCCNC(=O)C1)(C2)C3
InChIInChI=1S/C20H32N2O2/c1-17-8-18(2)10-19(3,9-17)13-20(11-17,12-18)16(24)22-14-5-4-6-21-15(23)7-14/h14H,4-13H2,1-3H3,(H,21,23)(H,22,24)/t14-,17?,18?,19?,20?/m0/s1
InChIKeyZUJGNFMLBUKYKQ-WMLOPIRWSA-N
XLogP3.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1-methylcyclopentyl)amino]azepan-2-one
CID 63905240
4-[(1-methylcyclopentyl)methylamino]azepan-2-one
CID 63889274
N-cyclopropyl-2-[(2-oxoazepan-4-yl)amino]propanamide
CID 113406853
4-methoxy-N-(2-oxoazepan-4-yl)benzamide
CID 19090438
2-methyl-N-(2-oxopiperidin-4-yl)propanamide
CID 112534578
4-[(4-hydroxyoxan-4-yl)methylamino]azepan-2-one
CID 81130451
4-[[1-(hydroxymethyl)cyclopropyl]methylamino]azepan-2-one
CID 115454770
4-[(3-methylpyrrolidin-3-yl)amino]azepan-2-one
CID 107423733
2-methyl-N-(2-oxoazepan-4-yl)-3-phenylprop-2-enamide
CID 54223093
4-[(4-hydroxycyclohexyl)amino]azepan-2-one
CID 63889088
(Z)-N-[(4S)-2-oxoazepan-4-yl]octadec-9-enamide
CID 66909977
N-[(4S)-2-oxoazepan-4-yl]pyridine-3-carboxamide
CID 18648131

Frequently Asked Questions

What is the IUPAC name of 3,5,7-trimethyl-N-[(4S)-2-oxoazepan-4-yl]adamantane-1-carboxamide?
The IUPAC name of 3,5,7-trimethyl-N-[(4S)-2-oxoazepan-4-yl]adamantane-1-carboxamide (CID 68593909) is 3,5,7-trimethyl-N-[(4S)-2-oxoazepan-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for 3,5,7-trimethyl-N-[(4S)-2-oxoazepan-4-yl]adamantane-1-carboxamide?
The canonical SMILES for 3,5,7-trimethyl-N-[(4S)-2-oxoazepan-4-yl]adamantane-1-carboxamide is CC12CC3(C)CC(C)(C1)CC(C(=O)N[C@H]1CCCNC(=O)C1)(C2)C3.
What is the InChIKey of 3,5,7-trimethyl-N-[(4S)-2-oxoazepan-4-yl]adamantane-1-carboxamide?
The InChIKey is ZUJGNFMLBUKYKQ-WMLOPIRWSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-17-8-18(2)10-19(3,9-17)13-20(11-17,12-18)16(24)22-14-5-4-6-21-15(23)7-14/h14H,4-13H2,1-3H3,(H,21,23)(H,22,24)/t14-,17?,18?,19?,20?/m0/s1.
What are the key properties of 3,5,7-trimethyl-N-[(4S)-2-oxoazepan-4-yl]adamantane-1-carboxamide?
3,5,7-trimethyl-N-[(4S)-2-oxoazepan-4-yl]adamantane-1-carboxamide has a molecular weight of 332.49 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trimethyl-N-[(4S)-2-oxoazepan-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 68593909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).