(4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride

C20H30ClN3O3 — CID 154890132

IUPAC(4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)c3ccc(OC)cc3C)CC[C@H]21.Cl
InChIInChI=1S/C20H29N3O3.ClH/c1-14-12-16(26-3)5-6-17(14)20(25)22-10-8-18-15(13-22)4-7-19(24)23(18)11-9-21-2;/h5-6,12,15,18,21H,4,7-11,13H2,1-3H3;1H/t15-,18+;/m0./s1
InChIKeyAYEVSMUSIKSJFW-QVNYQEOOSA-N
MW395.93 g/mol
LogP2.10
Rot. Bonds5

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

(4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride (PubChem CID 154890132) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is (4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride.

Molecular Properties

Compound Name(4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
PubChem CID154890132
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Name(4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)c3ccc(OC)cc3C)CC[C@H]21.Cl
InChIInChI=1S/C20H29N3O3.ClH/c1-14-12-16(26-3)5-6-17(14)20(25)22-10-8-18-15(13-22)4-7-19(24)23(18)11-9-21-2;/h5-6,12,15,18,21H,4,7-11,13H2,1-3H3;1H/t15-,18+;/m0./s1
InChIKeyAYEVSMUSIKSJFW-QVNYQEOOSA-N
XLogP2.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride with MolForge

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Related Compounds

(4aS,8aR)-6-(5-methoxy-1H-indazole-3-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70736289
(4aS,8aR)-6-(2,4-dimethylpyrimidine-5-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154886885
(4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154887102
(4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42462827
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(pyrrolidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154890706
(4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56907132
(4aS,8aR)-1-[2-(methylamino)ethyl]-N-[(3-methylphenyl)methyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide
CID 56891558
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70734080
[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 111561506
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56913841
(4aS,8aR)-1-(2-aminoethyl)-6-(5-fluoro-2-methoxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56893009
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(3-methylsulfanylphenyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70760387

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
The IUPAC name of (4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride (CID 154890132) is (4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride.
What is the SMILES notation for (4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
The canonical SMILES for (4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride is CNCCN1C(=O)CC[C@H]2CN(C(=O)c3ccc(OC)cc3C)CC[C@H]21.Cl.
What is the InChIKey of (4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
The InChIKey is AYEVSMUSIKSJFW-QVNYQEOOSA-N. The full InChI is InChI=1S/C20H29N3O3.ClH/c1-14-12-16(26-3)5-6-17(14)20(25)22-10-8-18-15(13-22)4-7-19(24)23(18)11-9-21-2;/h5-6,12,15,18,21H,4,7-11,13H2,1-3H3;1H/t15-,18+;/m0./s1.
What are the key properties of (4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
(4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride has a molecular weight of 395.93 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride is sourced from PubChem (CID 154890132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).