(4aS,8aR)-1-(2-aminoethyl)-6-(1-propan-2-ylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C17H27N5O2 — CID 56892813

IUPAC(4aS,8aR)-1-(2-aminoethyl)-6-(1-propan-2-ylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)n1cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCN)C2)cn1
InChIInChI=1S/C17H27N5O2/c1-12(2)22-11-14(9-19-22)17(24)20-7-5-15-13(10-20)3-4-16(23)21(15)8-6-18/h9,11-13,15H,3-8,10,18H2,1-2H3/t13-,15+/m0/s1
InChIKeyUBIYAZKIMLKIPC-DZGCQCFKSA-N
MW333.44 g/mol
LogP0.88
Rot. Bonds4

About (4aS,8aR)-1-(2-aminoethyl)-6-(1-propan-2-ylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(2-aminoethyl)-6-(1-propan-2-ylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56892813) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (4aS,8aR)-1-(2-aminoethyl)-6-(1-propan-2-ylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(2-aminoethyl)-6-(1-propan-2-ylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56892813
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name(4aS,8aR)-1-(2-aminoethyl)-6-(1-propan-2-ylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)n1cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCN)C2)cn1
InChIInChI=1S/C17H27N5O2/c1-12(2)22-11-14(9-19-22)17(24)20-7-5-15-13(10-20)3-4-16(23)21(15)8-6-18/h9,11-13,15H,3-8,10,18H2,1-2H3/t13-,15+/m0/s1
InChIKeyUBIYAZKIMLKIPC-DZGCQCFKSA-N
XLogP0.88
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-(2-aminoethyl)-6-(1-propan-2-ylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aS*,8aR*)-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one
CID 56908199
8-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70755109
(1S,11R)-2-(1-methylpyrazole-4-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199290
5-[1-(1-Methylpyrazole-4-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
CID 110201713
2-(1-Acetylpiperidin-2-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 56779137
N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide
CID 72861412
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide
CID 129490806
(2S,4S)-4-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-6-oxopiperidine-2-carboxamide
CID 137974530
(4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164634453
2-[(3S)-3-[4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]piperidin-1-yl]acetamide
CID 171359926
1-methyl-N-[[1-[3-(trifluoromethyl)cyclohexanecarbonyl]piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 56436308
N-[1-[1-(difluoromethyl)pyrazole-4-carbonyl]-6-methylpiperidin-3-yl]-2-ethylcyclopropane-1-carboxamide
CID 154855907

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-(1-propan-2-ylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-(1-propan-2-ylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56892813) is (4aS,8aR)-1-(2-aminoethyl)-6-(1-propan-2-ylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(2-aminoethyl)-6-(1-propan-2-ylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(2-aminoethyl)-6-(1-propan-2-ylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)n1cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCN)C2)cn1.
What is the InChIKey of (4aS,8aR)-1-(2-aminoethyl)-6-(1-propan-2-ylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is UBIYAZKIMLKIPC-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-12(2)22-11-14(9-19-22)17(24)20-7-5-15-13(10-20)3-4-16(23)21(15)8-6-18/h9,11-13,15H,3-8,10,18H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-(2-aminoethyl)-6-(1-propan-2-ylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(2-aminoethyl)-6-(1-propan-2-ylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 333.44 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(2-aminoethyl)-6-(1-propan-2-ylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56892813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).