(3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one

C25H25N5O5 — CID 177382251

IUPAC(3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(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]2c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C25H25N5O5/c1-33-19-4-2-3-16(11-19)22-23(17-5-6-20-21(12-17)35-15-34-20)30(24(22)31)18-7-9-28(10-8-18)25(32)29-14-26-13-27-29/h2-6,11-14,18,22-23H,7-10,15H2,1H3/t22-,23-/m1/s1
InChIKeyZHJQDUDOIPSWTP-DHIUTWEWSA-N
MW475.51 g/mol
LogP2.82
Rot. Bonds4

About (3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one

(3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one (PubChem CID 177382251) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is (3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one
PubChem CID177382251
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC Name(3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(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]2c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C25H25N5O5/c1-33-19-4-2-3-16(11-19)22-23(17-5-6-20-21(12-17)35-15-34-20)30(24(22)31)18-7-9-28(10-8-18)25(32)29-14-26-13-27-29/h2-6,11-14,18,22-23H,7-10,15H2,1H3/t22-,23-/m1/s1
InChIKeyZHJQDUDOIPSWTP-DHIUTWEWSA-N
XLogP2.82
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
The IUPAC name of (3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one (CID 177382251) is (3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
The canonical SMILES for (3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(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]2c2ccc3c(c2)OCO3)c1.
What is the InChIKey of (3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
The InChIKey is ZHJQDUDOIPSWTP-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-33-19-4-2-3-16(11-19)22-23(17-5-6-20-21(12-17)35-15-34-20)30(24(22)31)18-7-9-28(10-8-18)25(32)29-14-26-13-27-29/h2-6,11-14,18,22-23H,7-10,15H2,1H3/t22-,23-/m1/s1.
What are the key properties of (3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
(3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one has a molecular weight of 475.51 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one is sourced from PubChem (CID 177382251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).