(4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C19H31N5O — CID 56908199

IUPAC(4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCn1cc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CC3CCNCC3)C2)cn1
InChIInChI=1S/C19H31N5O/c1-22-11-16(10-21-22)12-23-9-6-18-17(14-23)2-3-19(25)24(18)13-15-4-7-20-8-5-15/h10-11,15,17-18,20H,2-9,12-14H2,1H3/t17-,18+/m0/s1
InChIKeyYJQYIDUGFOVHMA-ZWKOTPCHSA-N
MW345.49 g/mol
LogP1.23
Rot. Bonds4

About (4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56908199) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is (4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56908199
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name(4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCn1cc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CC3CCNCC3)C2)cn1
InChIInChI=1S/C19H31N5O/c1-22-11-16(10-21-22)12-23-9-6-18-17(14-23)2-3-19(25)24(18)13-15-4-7-20-8-5-15/h10-11,15,17-18,20H,2-9,12-14H2,1H3/t17-,18+/m0/s1
InChIKeyYJQYIDUGFOVHMA-ZWKOTPCHSA-N
XLogP1.23
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-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 (4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56908199) is (4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cn1cc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CC3CCNCC3)C2)cn1.
What is the InChIKey of (4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is YJQYIDUGFOVHMA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H31N5O/c1-22-11-16(10-21-22)12-23-9-6-18-17(14-23)2-3-19(25)24(18)13-15-4-7-20-8-5-15/h10-11,15,17-18,20H,2-9,12-14H2,1H3/t17-,18+/m0/s1.
What are the key properties of (4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 345.49 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56908199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).