3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one

C33H37N7O — CID 73044162

IUPAC3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one
SMILESO=C1NCCC2NC(c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)C(c3ccccc3)CC12
InChIInChI=1S/C33H37N7O/c41-33-27-20-26(23-6-2-1-3-7-23)30(36-28(27)13-17-35-33)24-11-9-22(10-12-24)21-40-18-14-25(15-19-40)31-37-32(39-38-31)29-8-4-5-16-34-29/h1-12,16,25-28,30,36H,13-15,17-21H2,(H,35,41)(H,37,38,39)
InChIKeyKEFVUSWKTHXZHV-UHFFFAOYSA-N
MW547.71 g/mol
LogP4.57
Rot. Bonds6

About 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one

3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one (PubChem CID 73044162) has the molecular formula C33H37N7O and a molecular weight of 547.71 g/mol. Its IUPAC name is 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one
PubChem CID73044162
Molecular FormulaC33H37N7O
Molecular Weight547.71 g/mol
Exact Mass547.31
IUPAC Name3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one
SMILESO=C1NCCC2NC(c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)C(c3ccccc3)CC12
InChIInChI=1S/C33H37N7O/c41-33-27-20-26(23-6-2-1-3-7-23)30(36-28(27)13-17-35-33)24-11-9-22(10-12-24)21-40-18-14-25(15-19-40)31-37-32(39-38-31)29-8-4-5-16-34-29/h1-12,16,25-28,30,36H,13-15,17-21H2,(H,35,41)(H,37,38,39)
InChIKeyKEFVUSWKTHXZHV-UHFFFAOYSA-N
XLogP4.57
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.71
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one?
The IUPAC name of 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one (CID 73044162) is 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one.
What is the SMILES notation for 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one?
The canonical SMILES for 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one is O=C1NCCC2NC(c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)C(c3ccccc3)CC12.
What is the InChIKey of 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one?
The InChIKey is KEFVUSWKTHXZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O/c41-33-27-20-26(23-6-2-1-3-7-23)30(36-28(27)13-17-35-33)24-11-9-22(10-12-24)21-40-18-14-25(15-19-40)31-37-32(39-38-31)29-8-4-5-16-34-29/h1-12,16,25-28,30,36H,13-15,17-21H2,(H,35,41)(H,37,38,39).
What are the key properties of 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one?
3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one has a molecular weight of 547.71 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one is sourced from PubChem (CID 73044162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).