(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C20H30N4O3 — CID 70717538

IUPAC(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)c3ccc(C(C)C)[nH]c3=O)CC[C@H]21
InChIInChI=1S/C20H30N4O3/c1-13(2)16-6-5-15(19(26)22-16)20(27)23-10-8-17-14(12-23)4-7-18(25)24(17)11-9-21-3/h5-6,13-14,17,21H,4,7-12H2,1-3H3,(H,22,26)/t14-,17+/m0/s1
InChIKeyBACABSUSTSDWKW-WMLDXEAASA-N
MW374.49 g/mol
LogP1.17
Rot. Bonds5

About (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70717538) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70717538
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)c3ccc(C(C)C)[nH]c3=O)CC[C@H]21
InChIInChI=1S/C20H30N4O3/c1-13(2)16-6-5-15(19(26)22-16)20(27)23-10-8-17-14(12-23)4-7-18(25)24(17)11-9-21-3/h5-6,13-14,17,21H,4,7-12H2,1-3H3,(H,22,26)/t14-,17+/m0/s1
InChIKeyBACABSUSTSDWKW-WMLDXEAASA-N
XLogP1.17
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-oxo-6-propan-2-yl-1H-pyridine-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-[2-(methylamino)ethyl]-6-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70717538) is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CNCCN1C(=O)CC[C@H]2CN(C(=O)c3ccc(C(C)C)[nH]c3=O)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is BACABSUSTSDWKW-WMLDXEAASA-N. The full InChI is InChI=1S/C20H30N4O3/c1-13(2)16-6-5-15(19(26)22-16)20(27)23-10-8-17-14(12-23)4-7-18(25)24(17)11-9-21-3/h5-6,13-14,17,21H,4,7-12H2,1-3H3,(H,22,26)/t14-,17+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 374.49 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70717538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).