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

C18H29N5O — CID 56901514

IUPAC(4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@H]2CN(Cc3ncc[nH]3)CC[C@H]2N1CC1CCNCC1
InChIInChI=1S/C18H29N5O/c24-18-2-1-15-12-22(13-17-20-8-9-21-17)10-5-16(15)23(18)11-14-3-6-19-7-4-14/h8-9,14-16,19H,1-7,10-13H2,(H,20,21)/t15-,16+/m0/s1
InChIKeyPKRCKQKFDOCYPE-JKSUJKDBSA-N
MW331.46 g/mol
LogP1.22
Rot. Bonds4

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

(4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56901514) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56901514
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name(4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@H]2CN(Cc3ncc[nH]3)CC[C@H]2N1CC1CCNCC1
InChIInChI=1S/C18H29N5O/c24-18-2-1-15-12-22(13-17-20-8-9-21-17)10-5-16(15)23(18)11-14-3-6-19-7-4-14/h8-9,14-16,19H,1-7,10-13H2,(H,20,21)/t15-,16+/m0/s1
InChIKeyPKRCKQKFDOCYPE-JKSUJKDBSA-N
XLogP1.22
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-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-(1H-imidazol-2-ylmethyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56901514) is (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-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-(1H-imidazol-2-ylmethyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C1CC[C@H]2CN(Cc3ncc[nH]3)CC[C@H]2N1CC1CCNCC1.
What is the InChIKey of (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is PKRCKQKFDOCYPE-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H29N5O/c24-18-2-1-15-12-22(13-17-20-8-9-21-17)10-5-16(15)23(18)11-14-3-6-19-7-4-14/h8-9,14-16,19H,1-7,10-13H2,(H,20,21)/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 331.46 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56901514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).