(4aS,8aR)-6-(1-methylpyrazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C19H29N5O2 — CID 56901361

IUPAC(4aS,8aR)-6-(1-methylpyrazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCn1cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CC3CCNCC3)C2)cn1
InChIInChI=1S/C19H29N5O2/c1-22-12-16(10-21-22)19(26)23-9-6-17-15(13-23)2-3-18(25)24(17)11-14-4-7-20-8-5-14/h10,12,14-15,17,20H,2-9,11,13H2,1H3/t15-,17+/m0/s1
InChIKeySKLANAQKZQTGHQ-DOTOQJQBSA-N
MW359.47 g/mol
LogP0.87
Rot. Bonds3

About (4aS,8aR)-6-(1-methylpyrazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-(1-methylpyrazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56901361) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is (4aS,8aR)-6-(1-methylpyrazole-4-carbonyl)-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-methylpyrazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56901361
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name(4aS,8aR)-6-(1-methylpyrazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCn1cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CC3CCNCC3)C2)cn1
InChIInChI=1S/C19H29N5O2/c1-22-12-16(10-21-22)19(26)23-9-6-17-15(13-23)2-3-18(25)24(17)11-14-4-7-20-8-5-14/h10,12,14-15,17,20H,2-9,11,13H2,1H3/t15-,17+/m0/s1
InChIKeySKLANAQKZQTGHQ-DOTOQJQBSA-N
XLogP0.87
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-6-(1-methylpyrazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(1-methylpyrazole-4-carbonyl)-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-methylpyrazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56901361) is (4aS,8aR)-6-(1-methylpyrazole-4-carbonyl)-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-methylpyrazole-4-carbonyl)-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-methylpyrazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cn1cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CC3CCNCC3)C2)cn1.
What is the InChIKey of (4aS,8aR)-6-(1-methylpyrazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is SKLANAQKZQTGHQ-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-22-12-16(10-21-22)19(26)23-9-6-17-15(13-23)2-3-18(25)24(17)11-14-4-7-20-8-5-14/h10,12,14-15,17,20H,2-9,11,13H2,1H3/t15-,17+/m0/s1.
What are the key properties of (4aS,8aR)-6-(1-methylpyrazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(1-methylpyrazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 359.47 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(1-methylpyrazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56901361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).