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

C18H26N4O3 — CID 56901049

IUPAC(4aS,8aR)-1-(3-aminopropyl)-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCn1cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCCN)C2)ccc1=O
InChIInChI=1S/C18H26N4O3/c1-20-11-14(4-5-16(20)23)18(25)21-10-7-15-13(12-21)3-6-17(24)22(15)9-2-8-19/h4-5,11,13,15H,2-3,6-10,12,19H2,1H3/t13-,15+/m0/s1
InChIKeyPVPIBCHSDHYBJE-DZGCQCFKSA-N
MW346.43 g/mol
LogP0.19
Rot. Bonds4

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

(4aS,8aR)-1-(3-aminopropyl)-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56901049) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-aminopropyl)-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-aminopropyl)-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56901049
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(4aS,8aR)-1-(3-aminopropyl)-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCn1cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCCN)C2)ccc1=O
InChIInChI=1S/C18H26N4O3/c1-20-11-14(4-5-16(20)23)18(25)21-10-7-15-13(12-21)3-6-17(24)22(15)9-2-8-19/h4-5,11,13,15H,2-3,6-10,12,19H2,1H3/t13-,15+/m0/s1
InChIKeyPVPIBCHSDHYBJE-DZGCQCFKSA-N
XLogP0.19
TPSA88.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-(3-aminopropyl)-6-(1-methyl-6-oxopyridine-3-carbonyl)-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)-1-(3-aminopropyl)-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-aminopropyl)-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56901049) is (4aS,8aR)-1-(3-aminopropyl)-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(3-aminopropyl)-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-aminopropyl)-6-(1-methyl-6-oxopyridine-3-carbonyl)-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)N3CCCN)C2)ccc1=O.
What is the InChIKey of (4aS,8aR)-1-(3-aminopropyl)-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is PVPIBCHSDHYBJE-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-20-11-14(4-5-16(20)23)18(25)21-10-7-15-13(12-21)3-6-17(24)22(15)9-2-8-19/h4-5,11,13,15H,2-3,6-10,12,19H2,1H3/t13-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-aminopropyl)-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-aminopropyl)-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 346.43 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-aminopropyl)-6-(1-methyl-6-oxopyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56901049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).