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

C18H30N4OS — CID 56887017

IUPAC(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(Cc3nc(C(C)C)cs3)CC[C@H]21
InChIInChI=1S/C18H30N4OS/c1-13(2)15-12-24-17(20-15)11-21-8-6-16-14(10-21)4-5-18(23)22(16)9-7-19-3/h12-14,16,19H,4-11H2,1-3H3/t14-,16+/m0/s1
InChIKeyAIHFRTNAQZQOMY-GOEBONIOSA-N
MW350.53 g/mol
LogP2.30
Rot. Bonds6

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

(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56887017) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56887017
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(Cc3nc(C(C)C)cs3)CC[C@H]21
InChIInChI=1S/C18H30N4OS/c1-13(2)15-12-24-17(20-15)11-21-8-6-16-14(10-21)4-5-18(23)22(16)9-7-19-3/h12-14,16,19H,4-11H2,1-3H3/t14-,16+/m0/s1
InChIKeyAIHFRTNAQZQOMY-GOEBONIOSA-N
XLogP2.30
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(2-methyl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56903118
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56914561
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56912027
(4aS,8aR)-6-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56915718
(4aS,8aR)-6-[(5-fluoro-2-methoxyphenyl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56905158
(4aS,8aR)-6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70715361
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1-benzofuran-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
CID 154889145
(4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70709080
(4aS,8aR)-1-(3-aminopropyl)-6-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885270
(4aS,8aR)-1-(3-aminopropyl)-6-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
CID 154885383
1-propan-2-yl-3-[[(3S)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methyl]urea
CID 95194130
(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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56887017) is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-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-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CNCCN1C(=O)CC[C@H]2CN(Cc3nc(C(C)C)cs3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is AIHFRTNAQZQOMY-GOEBONIOSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-13(2)15-12-24-17(20-15)11-21-8-6-16-14(10-21)4-5-18(23)22(16)9-7-19-3/h12-14,16,19H,4-11H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 350.53 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56887017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).