(4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C27H27ClN2O4 — CID 42362696

IUPAC(4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(Cc3ccc(-c4ccc(Cl)cc4)o3)CC[C@@H]2N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H27ClN2O4/c28-21-5-2-19(3-6-21)24-9-7-22(34-24)16-29-12-11-23-20(15-29)4-10-27(31)30(23)14-18-1-8-25-26(13-18)33-17-32-25/h1-3,5-9,13,20,23H,4,10-12,14-17H2/t20-,23+/m1/s1
InChIKeyIZZTZDIBTNAMOY-OFNKIYASSA-N
MW478.98 g/mol
LogP5.34
Rot. Bonds5

About (4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 42362696) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is (4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID42362696
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC Name(4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(Cc3ccc(-c4ccc(Cl)cc4)o3)CC[C@@H]2N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H27ClN2O4/c28-21-5-2-19(3-6-21)24-9-7-22(34-24)16-29-12-11-23-20(15-29)4-10-27(31)30(23)14-18-1-8-25-26(13-18)33-17-32-25/h1-3,5-9,13,20,23H,4,10-12,14-17H2/t20-,23+/m1/s1
InChIKeyIZZTZDIBTNAMOY-OFNKIYASSA-N
XLogP5.34
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-[(4-methoxy-3-methylphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26398906
(4aS,8aR)-1-(1,3-benzodioxol-5-ylmethyl)-6-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133132988
(4aS,8aR)-1-(1,3-benzodioxol-5-ylmethyl)-6-(3-fluorobenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133116570
(4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-(2,5-dimethoxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26359462
(4aS,8aR)-1-(1,3-benzodioxol-5-ylmethyl)-6-(2,5-dimethoxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133110715
(3aR,7aR)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460729
(4aS,8aR)-6-[(2,5-dimethylphenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133134453
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide
CID 31286269
1-[(2S,3aR,7aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
CID 97460068
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
CID 95917617
(4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26400837

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 42362696) is (4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C1CC[C@@H]2CN(Cc3ccc(-c4ccc(Cl)cc4)o3)CC[C@@H]2N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is IZZTZDIBTNAMOY-OFNKIYASSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c28-21-5-2-19(3-6-21)24-9-7-22(34-24)16-29-12-11-23-20(15-29)4-10-27(31)30(23)14-18-1-8-25-26(13-18)33-17-32-25/h1-3,5-9,13,20,23H,4,10-12,14-17H2/t20-,23+/m1/s1.
What are the key properties of (4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 478.98 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 42362696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).