(4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C20H27N5O — CID 56917333

IUPAC(4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNCCN1C(=O)CC[C@H]2CN(Cc3cccn3-c3ccccn3)CC[C@H]21
InChIInChI=1S/C20H27N5O/c21-9-13-25-18-8-12-23(14-16(18)6-7-20(25)26)15-17-4-3-11-24(17)19-5-1-2-10-22-19/h1-5,10-11,16,18H,6-9,12-15,21H2/t16-,18+/m0/s1
InChIKeyCBFSYUKUDMFNKG-FUHWJXTLSA-N
MW353.47 g/mol
LogP1.64
Rot. Bonds5

About (4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56917333) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is (4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56917333
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name(4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNCCN1C(=O)CC[C@H]2CN(Cc3cccn3-c3ccccn3)CC[C@H]21
InChIInChI=1S/C20H27N5O/c21-9-13-25-18-8-12-23(14-16(18)6-7-20(25)26)15-17-4-3-11-24(17)19-5-1-2-10-22-19/h1-5,10-11,16,18H,6-9,12-15,21H2/t16-,18+/m0/s1
InChIKeyCBFSYUKUDMFNKG-FUHWJXTLSA-N
XLogP1.64
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-2-ylpyrrol-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-aminoethyl)-6-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
CID 154889170
(4aR,8aS)-6-[(4-fluorophenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 29208188
(4aS,8aR)-1-(2-methylpropyl)-6-pyridin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70715897
(4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70732395
(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
N-phenyl-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
CID 45244125
(4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56894162
(4aS,8aR)-1-(2-aminoethyl)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56906825
1-phenyl-4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine
CID 29025981
(4aR,8aS)-6-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56853471
(4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone
CID 42520305
(4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56890722

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56917333) is (4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-2-ylpyrrol-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-aminoethyl)-6-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is NCCN1C(=O)CC[C@H]2CN(Cc3cccn3-c3ccccn3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is CBFSYUKUDMFNKG-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H27N5O/c21-9-13-25-18-8-12-23(14-16(18)6-7-20(25)26)15-17-4-3-11-24(17)19-5-1-2-10-22-19/h1-5,10-11,16,18H,6-9,12-15,21H2/t16-,18+/m0/s1.
What are the key properties of (4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 353.47 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56917333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).