(3R,4S)-3,4-bis(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one

C25H27N5O4 — CID 177382249

IUPAC(3R,4S)-3,4-bis(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one
SMILESCOc1cccc([C@H]2C(=O)N(C3CCN(C(=O)n4cncn4)CC3)[C@@H]2c2cccc(OC)c2)c1
InChIInChI=1S/C25H27N5O4/c1-33-20-7-3-5-17(13-20)22-23(18-6-4-8-21(14-18)34-2)30(24(22)31)19-9-11-28(12-10-19)25(32)29-16-26-15-27-29/h3-8,13-16,19,22-23H,9-12H2,1-2H3/t22-,23-/m1/s1
InChIKeyCOQCIWLOVFZURQ-DHIUTWEWSA-N
MW461.52 g/mol
LogP3.10
Rot. Bonds5

About (3R,4S)-3,4-bis(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one

(3R,4S)-3,4-bis(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one (PubChem CID 177382249) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is (3R,4S)-3,4-bis(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3,4-bis(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one
PubChem CID177382249
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name(3R,4S)-3,4-bis(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one
SMILESCOc1cccc([C@H]2C(=O)N(C3CCN(C(=O)n4cncn4)CC3)[C@@H]2c2cccc(OC)c2)c1
InChIInChI=1S/C25H27N5O4/c1-33-20-7-3-5-17(13-20)22-23(18-6-4-8-21(14-18)34-2)30(24(22)31)19-9-11-28(12-10-19)25(32)29-16-26-15-27-29/h3-8,13-16,19,22-23H,9-12H2,1-2H3/t22-,23-/m1/s1
InChIKeyCOQCIWLOVFZURQ-DHIUTWEWSA-N
XLogP3.10
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4-bis(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
The IUPAC name of (3R,4S)-3,4-bis(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one (CID 177382249) is (3R,4S)-3,4-bis(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-3,4-bis(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
The canonical SMILES for (3R,4S)-3,4-bis(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one is COc1cccc([C@H]2C(=O)N(C3CCN(C(=O)n4cncn4)CC3)[C@@H]2c2cccc(OC)c2)c1.
What is the InChIKey of (3R,4S)-3,4-bis(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
The InChIKey is COQCIWLOVFZURQ-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-33-20-7-3-5-17(13-20)22-23(18-6-4-8-21(14-18)34-2)30(24(22)31)19-9-11-28(12-10-19)25(32)29-16-26-15-27-29/h3-8,13-16,19,22-23H,9-12H2,1-2H3/t22-,23-/m1/s1.
What are the key properties of (3R,4S)-3,4-bis(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
(3R,4S)-3,4-bis(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one has a molecular weight of 461.52 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4-bis(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one is sourced from PubChem (CID 177382249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).