(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

C16H27N5O — CID 56912027

IUPAC(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
SMILESCNCCN1C(=O)CC[C@H]2CN(Cc3nc[nH]c3C)CC[C@H]21
InChIInChI=1S/C16H27N5O/c1-12-14(19-11-18-12)10-20-7-5-15-13(9-20)3-4-16(22)21(15)8-6-17-2/h11,13,15,17H,3-10H2,1-2H3,(H,18,19)/t13-,15+/m0/s1
InChIKeyMBGUZKQOQSXTQE-DZGCQCFKSA-N
MW305.43 g/mol
LogP0.75
Rot. Bonds5

About (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

(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 (PubChem CID 56912027) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56912027
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name(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
SMILESCNCCN1C(=O)CC[C@H]2CN(Cc3nc[nH]c3C)CC[C@H]21
InChIInChI=1S/C16H27N5O/c1-12-14(19-11-18-12)10-20-7-5-15-13(9-20)3-4-16(22)21(15)8-6-17-2/h11,13,15,17H,3-10H2,1-2H3,(H,18,19)/t13-,15+/m0/s1
InChIKeyMBGUZKQOQSXTQE-DZGCQCFKSA-N
XLogP0.75
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56882583
(4aS,8aR)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885462
(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)-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)-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
(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)-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)-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-[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)-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-(1H-imidazol-2-ylmethyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70740562

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNCCN1C(=O)CC[C@H]2CN(Cc3nc[nH]c3C)CC[C@H]21.
What is the InChIKey of (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?
The InChIKey is MBGUZKQOQSXTQE-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H27N5O/c1-12-14(19-11-18-12)10-20-7-5-15-13(9-20)3-4-16(22)21(15)8-6-17-2/h11,13,15,17H,3-10H2,1-2H3,(H,18,19)/t13-,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 305.43 g/mol, XLogP of 0.75, 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-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56912027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).