1-[(4aR,8aR)-4a-benzyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-(2-aminoquinolin-3-yl)-2-methylpropan-1-one

C28H33N3O2 — CID 155540604

IUPAC1-[(4aR,8aR)-4a-benzyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-(2-aminoquinolin-3-yl)-2-methylpropan-1-one
SMILESCC(Cc1cc2ccccc2nc1N)C(=O)N1CC[C@H]2OCCC[C@@]2(Cc2ccccc2)C1
InChIInChI=1S/C28H33N3O2/c1-20(16-23-17-22-10-5-6-11-24(22)30-26(23)29)27(32)31-14-12-25-28(19-31,13-7-15-33-25)18-21-8-3-2-4-9-21/h2-6,8-11,17,20,25H,7,12-16,18-19H2,1H3,(H2,29,30)/t20?,25-,28-/m1/s1
InChIKeyGHLVSAXYXZMNAR-JLJWFRADSA-N
MW443.59 g/mol
LogP4.64
Rot. Bonds5

About 1-[(4aR,8aR)-4a-benzyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-(2-aminoquinolin-3-yl)-2-methylpropan-1-one

1-[(4aR,8aR)-4a-benzyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-(2-aminoquinolin-3-yl)-2-methylpropan-1-one (PubChem CID 155540604) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[(4aR,8aR)-4a-benzyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-(2-aminoquinolin-3-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4aR,8aR)-4a-benzyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-(2-aminoquinolin-3-yl)-2-methylpropan-1-one
PubChem CID155540604
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name1-[(4aR,8aR)-4a-benzyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-(2-aminoquinolin-3-yl)-2-methylpropan-1-one
SMILESCC(Cc1cc2ccccc2nc1N)C(=O)N1CC[C@H]2OCCC[C@@]2(Cc2ccccc2)C1
InChIInChI=1S/C28H33N3O2/c1-20(16-23-17-22-10-5-6-11-24(22)30-26(23)29)27(32)31-14-12-25-28(19-31,13-7-15-33-25)18-21-8-3-2-4-9-21/h2-6,8-11,17,20,25H,7,12-16,18-19H2,1H3,(H2,29,30)/t20?,25-,28-/m1/s1
InChIKeyGHLVSAXYXZMNAR-JLJWFRADSA-N
XLogP4.64
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,8aR)-4a-benzyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-(2-aminoquinolin-3-yl)-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-4a-benzyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-(2-aminoquinolin-3-yl)-2-methylpropan-1-one?
The IUPAC name of 1-[(4aR,8aR)-4a-benzyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-(2-aminoquinolin-3-yl)-2-methylpropan-1-one (CID 155540604) is 1-[(4aR,8aR)-4a-benzyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-(2-aminoquinolin-3-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4aR,8aR)-4a-benzyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-(2-aminoquinolin-3-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-[(4aR,8aR)-4a-benzyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-(2-aminoquinolin-3-yl)-2-methylpropan-1-one is CC(Cc1cc2ccccc2nc1N)C(=O)N1CC[C@H]2OCCC[C@@]2(Cc2ccccc2)C1.
What is the InChIKey of 1-[(4aR,8aR)-4a-benzyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-(2-aminoquinolin-3-yl)-2-methylpropan-1-one?
The InChIKey is GHLVSAXYXZMNAR-JLJWFRADSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-20(16-23-17-22-10-5-6-11-24(22)30-26(23)29)27(32)31-14-12-25-28(19-31,13-7-15-33-25)18-21-8-3-2-4-9-21/h2-6,8-11,17,20,25H,7,12-16,18-19H2,1H3,(H2,29,30)/t20?,25-,28-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-4a-benzyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-(2-aminoquinolin-3-yl)-2-methylpropan-1-one?
1-[(4aR,8aR)-4a-benzyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-(2-aminoquinolin-3-yl)-2-methylpropan-1-one has a molecular weight of 443.59 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-4a-benzyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-(2-aminoquinolin-3-yl)-2-methylpropan-1-one is sourced from PubChem (CID 155540604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).