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

C26H29N5O5 — CID 127034177

IUPAC(3R,4S)-4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one
SMILESCOc1ccc([C@H]2C(=O)N(C3CCN(C(=O)n4cncn4)CC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C26H29N5O5/c1-34-20-7-4-17(5-8-20)23-24(18-6-9-21(35-2)22(14-18)36-3)31(25(23)32)19-10-12-29(13-11-19)26(33)30-16-27-15-28-30/h4-9,14-16,19,23-24H,10-13H2,1-3H3/t23-,24-/m1/s1
InChIKeyVIFSKVIAVYCQIJ-DNQXCXABSA-N
MW491.55 g/mol
LogP3.10
Rot. Bonds6

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

(3R,4S)-4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one (PubChem CID 127034177) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is (3R,4S)-4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one
PubChem CID127034177
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC Name(3R,4S)-4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one
SMILESCOc1ccc([C@H]2C(=O)N(C3CCN(C(=O)n4cncn4)CC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C26H29N5O5/c1-34-20-7-4-17(5-8-20)23-24(18-6-9-21(35-2)22(14-18)36-3)31(25(23)32)19-10-12-29(13-11-19)26(33)30-16-27-15-28-30/h4-9,14-16,19,23-24H,10-13H2,1-3H3/t23-,24-/m1/s1
InChIKeyVIFSKVIAVYCQIJ-DNQXCXABSA-N
XLogP3.10
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
The IUPAC name of (3R,4S)-4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one (CID 127034177) is (3R,4S)-4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
The canonical SMILES for (3R,4S)-4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one is COc1ccc([C@H]2C(=O)N(C3CCN(C(=O)n4cncn4)CC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (3R,4S)-4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
The InChIKey is VIFSKVIAVYCQIJ-DNQXCXABSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-34-20-7-4-17(5-8-20)23-24(18-6-9-21(35-2)22(14-18)36-3)31(25(23)32)19-10-12-29(13-11-19)26(33)30-16-27-15-28-30/h4-9,14-16,19,23-24H,10-13H2,1-3H3/t23-,24-/m1/s1.
What are the key properties of (3R,4S)-4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
(3R,4S)-4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one has a molecular weight of 491.55 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one is sourced from PubChem (CID 127034177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).