(3S)-4-[3,3-dimethyl-2-oxo-4-(1-pyridin-2-ylcyclopropyl)azetidin-1-yl]adamantane-1-carboxamide

C24H31N3O2 — CID 46183410

IUPAC(3S)-4-[3,3-dimethyl-2-oxo-4-(1-pyridin-2-ylcyclopropyl)azetidin-1-yl]adamantane-1-carboxamide
SMILESCC1(C)C(=O)N(C2C3CC4C[C@H]2CC(C(N)=O)(C4)C3)C1C1(c2ccccn2)CC1
InChIInChI=1S/C24H31N3O2/c1-22(2)19(24(6-7-24)17-5-3-4-8-26-17)27(21(22)29)18-15-9-14-10-16(18)13-23(11-14,12-15)20(25)28/h3-5,8,14-16,18-19H,6-7,9-13H2,1-2H3,(H2,25,28)/t14?,15-,16?,18?,19?,23?/m0/s1
InChIKeyJEVGQBSQEQJSMT-KWWREMDXSA-N
MW393.53 g/mol
LogP3.03
Rot. Bonds4

About (3S)-4-[3,3-dimethyl-2-oxo-4-(1-pyridin-2-ylcyclopropyl)azetidin-1-yl]adamantane-1-carboxamide

(3S)-4-[3,3-dimethyl-2-oxo-4-(1-pyridin-2-ylcyclopropyl)azetidin-1-yl]adamantane-1-carboxamide (PubChem CID 46183410) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is (3S)-4-[3,3-dimethyl-2-oxo-4-(1-pyridin-2-ylcyclopropyl)azetidin-1-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-[3,3-dimethyl-2-oxo-4-(1-pyridin-2-ylcyclopropyl)azetidin-1-yl]adamantane-1-carboxamide
PubChem CID46183410
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name(3S)-4-[3,3-dimethyl-2-oxo-4-(1-pyridin-2-ylcyclopropyl)azetidin-1-yl]adamantane-1-carboxamide
SMILESCC1(C)C(=O)N(C2C3CC4C[C@H]2CC(C(N)=O)(C4)C3)C1C1(c2ccccn2)CC1
InChIInChI=1S/C24H31N3O2/c1-22(2)19(24(6-7-24)17-5-3-4-8-26-17)27(21(22)29)18-15-9-14-10-16(18)13-23(11-14,12-15)20(25)28/h3-5,8,14-16,18-19H,6-7,9-13H2,1-2H3,(H2,25,28)/t14?,15-,16?,18?,19?,23?/m0/s1
InChIKeyJEVGQBSQEQJSMT-KWWREMDXSA-N
XLogP3.03
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3,3-dimethyl-2-oxo-4-(1-pyridin-2-ylcyclopropyl)azetidin-1-yl]adamantane-1-carboxamide?
The IUPAC name of (3S)-4-[3,3-dimethyl-2-oxo-4-(1-pyridin-2-ylcyclopropyl)azetidin-1-yl]adamantane-1-carboxamide (CID 46183410) is (3S)-4-[3,3-dimethyl-2-oxo-4-(1-pyridin-2-ylcyclopropyl)azetidin-1-yl]adamantane-1-carboxamide.
What is the SMILES notation for (3S)-4-[3,3-dimethyl-2-oxo-4-(1-pyridin-2-ylcyclopropyl)azetidin-1-yl]adamantane-1-carboxamide?
The canonical SMILES for (3S)-4-[3,3-dimethyl-2-oxo-4-(1-pyridin-2-ylcyclopropyl)azetidin-1-yl]adamantane-1-carboxamide is CC1(C)C(=O)N(C2C3CC4C[C@H]2CC(C(N)=O)(C4)C3)C1C1(c2ccccn2)CC1.
What is the InChIKey of (3S)-4-[3,3-dimethyl-2-oxo-4-(1-pyridin-2-ylcyclopropyl)azetidin-1-yl]adamantane-1-carboxamide?
The InChIKey is JEVGQBSQEQJSMT-KWWREMDXSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-22(2)19(24(6-7-24)17-5-3-4-8-26-17)27(21(22)29)18-15-9-14-10-16(18)13-23(11-14,12-15)20(25)28/h3-5,8,14-16,18-19H,6-7,9-13H2,1-2H3,(H2,25,28)/t14?,15-,16?,18?,19?,23?/m0/s1.
What are the key properties of (3S)-4-[3,3-dimethyl-2-oxo-4-(1-pyridin-2-ylcyclopropyl)azetidin-1-yl]adamantane-1-carboxamide?
(3S)-4-[3,3-dimethyl-2-oxo-4-(1-pyridin-2-ylcyclopropyl)azetidin-1-yl]adamantane-1-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[3,3-dimethyl-2-oxo-4-(1-pyridin-2-ylcyclopropyl)azetidin-1-yl]adamantane-1-carboxamide is sourced from PubChem (CID 46183410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).