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

C19H31N5O — CID 56911859

IUPAC(4aS,8aR)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1[nH]cnc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CC2CCNCC2)C1
InChIInChI=1S/C19H31N5O/c1-14-17(22-13-21-14)12-23-9-6-18-16(11-23)2-3-19(25)24(18)10-15-4-7-20-8-5-15/h13,15-16,18,20H,2-12H2,1H3,(H,21,22)/t16-,18+/m0/s1
InChIKeyLJBCLBJSHIBESD-FUHWJXTLSA-N
MW345.49 g/mol
LogP1.53
Rot. Bonds4

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

(4aS,8aR)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56911859) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is (4aS,8aR)-6-[(5-methyl-1H-imidazol-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-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56911859
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name(4aS,8aR)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1[nH]cnc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CC2CCNCC2)C1
InChIInChI=1S/C19H31N5O/c1-14-17(22-13-21-14)12-23-9-6-18-16(11-23)2-3-19(25)24(18)10-15-4-7-20-8-5-15/h13,15-16,18,20H,2-12H2,1H3,(H,21,22)/t16-,18+/m0/s1
InChIKeyLJBCLBJSHIBESD-FUHWJXTLSA-N
XLogP1.53
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[(5-methyl-1H-imidazol-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-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56911859) is (4aS,8aR)-6-[(5-methyl-1H-imidazol-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-[(5-methyl-1H-imidazol-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-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1[nH]cnc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CC2CCNCC2)C1.
What is the InChIKey of (4aS,8aR)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is LJBCLBJSHIBESD-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H31N5O/c1-14-17(22-13-21-14)12-23-9-6-18-16(11-23)2-3-19(25)24(18)10-15-4-7-20-8-5-15/h13,15-16,18,20H,2-12H2,1H3,(H,21,22)/t16-,18+/m0/s1.
What are the key properties of (4aS,8aR)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[(5-methyl-1H-imidazol-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 1.53, 4 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-imidazol-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 56911859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).