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

C21H30N4O2 — CID 70784128

IUPAC(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)c3cnc4c(c3)CCCC4)CC[C@H]21
InChIInChI=1S/C21H30N4O2/c1-22-9-11-25-19-8-10-24(14-16(19)6-7-20(25)26)21(27)17-12-15-4-2-3-5-18(15)23-13-17/h12-13,16,19,22H,2-11,14H2,1H3/t16-,19+/m0/s1
InChIKeyMDROXRNEEFPNJB-QFBILLFUSA-N
MW370.50 g/mol
LogP1.63
Rot. Bonds4

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

(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70784128) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(5,6,7,8-tetrahydroquinoline-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-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70784128
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)c3cnc4c(c3)CCCC4)CC[C@H]21
InChIInChI=1S/C21H30N4O2/c1-22-9-11-25-19-8-10-24(14-16(19)6-7-20(25)26)21(27)17-12-15-4-2-3-5-18(15)23-13-17/h12-13,16,19,22H,2-11,14H2,1H3/t16-,19+/m0/s1
InChIKeyMDROXRNEEFPNJB-QFBILLFUSA-N
XLogP1.63
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(5,6,7,8-tetrahydroquinoline-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-(5,6,7,8-tetrahydroquinoline-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-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70784128) is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(5,6,7,8-tetrahydroquinoline-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-(5,6,7,8-tetrahydroquinoline-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-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CNCCN1C(=O)CC[C@H]2CN(C(=O)c3cnc4c(c3)CCCC4)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is MDROXRNEEFPNJB-QFBILLFUSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-22-9-11-25-19-8-10-24(14-16(19)6-7-20(25)26)21(27)17-12-15-4-2-3-5-18(15)23-13-17/h12-13,16,19,22H,2-11,14H2,1H3/t16-,19+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 370.50 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70784128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).