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

C19H29N5O2 — CID 56886791

IUPAC(4aS,8aR)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1[nH]cnc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CC2CCNCC2)C1
InChIInChI=1S/C19H29N5O2/c1-13-18(22-12-21-13)19(26)23-9-6-16-15(11-23)2-3-17(25)24(16)10-14-4-7-20-8-5-14/h12,14-16,20H,2-11H2,1H3,(H,21,22)/t15-,16+/m0/s1
InChIKeyKWDJCJZAPKHVHU-JKSUJKDBSA-N
MW359.47 g/mol
LogP1.17
Rot. Bonds3

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

(4aS,8aR)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56886791) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is (4aS,8aR)-6-(5-methyl-1H-imidazole-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-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56886791
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name(4aS,8aR)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1[nH]cnc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CC2CCNCC2)C1
InChIInChI=1S/C19H29N5O2/c1-13-18(22-12-21-13)19(26)23-9-6-16-15(11-23)2-3-17(25)24(16)10-14-4-7-20-8-5-14/h12,14-16,20H,2-11H2,1H3,(H,21,22)/t15-,16+/m0/s1
InChIKeyKWDJCJZAPKHVHU-JKSUJKDBSA-N
XLogP1.17
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-(5-methyl-1H-imidazole-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-(5-methyl-1H-imidazole-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-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56886791) is (4aS,8aR)-6-(5-methyl-1H-imidazole-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-(5-methyl-1H-imidazole-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-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1[nH]cnc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CC2CCNCC2)C1.
What is the InChIKey of (4aS,8aR)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is KWDJCJZAPKHVHU-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-13-18(22-12-21-13)19(26)23-9-6-16-15(11-23)2-3-17(25)24(16)10-14-4-7-20-8-5-14/h12,14-16,20H,2-11H2,1H3,(H,21,22)/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(5-methyl-1H-imidazole-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 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(5-methyl-1H-imidazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56886791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).