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

C27H31N5O6 — CID 127034178

IUPAC(3R,4S)-3,4-bis(3,4-dimethoxyphenyl)-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)cc1OC
InChIInChI=1S/C27H31N5O6/c1-35-20-7-5-17(13-22(20)37-3)24-25(18-6-8-21(36-2)23(14-18)38-4)32(26(24)33)19-9-11-30(12-10-19)27(34)31-16-28-15-29-31/h5-8,13-16,19,24-25H,9-12H2,1-4H3/t24-,25-/m1/s1
InChIKeyDEZRMSYXDKDCBR-JWQCQUIFSA-N
MW521.57 g/mol
LogP3.11
Rot. Bonds7

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

(3R,4S)-3,4-bis(3,4-dimethoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one (PubChem CID 127034178) has the molecular formula C27H31N5O6 and a molecular weight of 521.57 g/mol. Its IUPAC name is (3R,4S)-3,4-bis(3,4-dimethoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3,4-bis(3,4-dimethoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one
PubChem CID127034178
Molecular FormulaC27H31N5O6
Molecular Weight521.57 g/mol
Exact Mass521.23
IUPAC Name(3R,4S)-3,4-bis(3,4-dimethoxyphenyl)-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)cc1OC
InChIInChI=1S/C27H31N5O6/c1-35-20-7-5-17(13-22(20)37-3)24-25(18-6-8-21(36-2)23(14-18)38-4)32(26(24)33)19-9-11-30(12-10-19)27(34)31-16-28-15-29-31/h5-8,13-16,19,24-25H,9-12H2,1-4H3/t24-,25-/m1/s1
InChIKeyDEZRMSYXDKDCBR-JWQCQUIFSA-N
XLogP3.11
TPSA108.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4-bis(3,4-dimethoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
The IUPAC name of (3R,4S)-3,4-bis(3,4-dimethoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one (CID 127034178) is (3R,4S)-3,4-bis(3,4-dimethoxyphenyl)-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(3,4-dimethoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
The canonical SMILES for (3R,4S)-3,4-bis(3,4-dimethoxyphenyl)-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)cc1OC.
What is the InChIKey of (3R,4S)-3,4-bis(3,4-dimethoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
The InChIKey is DEZRMSYXDKDCBR-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H31N5O6/c1-35-20-7-5-17(13-22(20)37-3)24-25(18-6-8-21(36-2)23(14-18)38-4)32(26(24)33)19-9-11-30(12-10-19)27(34)31-16-28-15-29-31/h5-8,13-16,19,24-25H,9-12H2,1-4H3/t24-,25-/m1/s1.
What are the key properties of (3R,4S)-3,4-bis(3,4-dimethoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
(3R,4S)-3,4-bis(3,4-dimethoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one has a molecular weight of 521.57 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4-bis(3,4-dimethoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one is sourced from PubChem (CID 127034178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).