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)propan-1-one

C27H31N3O2 — CID 155542202

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)propan-1-one
SMILESNc1nc2ccccc2cc1CCC(=O)N1CC[C@H]2OCCC[C@@]2(Cc2ccccc2)C1
InChIInChI=1S/C27H31N3O2/c28-26-22(17-21-9-4-5-10-23(21)29-26)11-12-25(31)30-15-13-24-27(19-30,14-6-16-32-24)18-20-7-2-1-3-8-20/h1-5,7-10,17,24H,6,11-16,18-19H2,(H2,28,29)/t24-,27-/m1/s1
InChIKeyDOXJATPTBCTYCX-SHQCIBLASA-N
MW429.56 g/mol
LogP4.39
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)propan-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)propan-1-one (PubChem CID 155542202) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 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)propan-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)propan-1-one
PubChem CID155542202
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
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)propan-1-one
SMILESNc1nc2ccccc2cc1CCC(=O)N1CC[C@H]2OCCC[C@@]2(Cc2ccccc2)C1
InChIInChI=1S/C27H31N3O2/c28-26-22(17-21-9-4-5-10-23(21)29-26)11-12-25(31)30-15-13-24-27(19-30,14-6-16-32-24)18-20-7-2-1-3-8-20/h1-5,7-10,17,24H,6,11-16,18-19H2,(H2,28,29)/t24-,27-/m1/s1
InChIKeyDOXJATPTBCTYCX-SHQCIBLASA-N
XLogP4.39
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.39
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)propan-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)propan-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)propan-1-one (CID 155542202) 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)propan-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)propan-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)propan-1-one is Nc1nc2ccccc2cc1CCC(=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)propan-1-one?
The InChIKey is DOXJATPTBCTYCX-SHQCIBLASA-N. The full InChI is InChI=1S/C27H31N3O2/c28-26-22(17-21-9-4-5-10-23(21)29-26)11-12-25(31)30-15-13-24-27(19-30,14-6-16-32-24)18-20-7-2-1-3-8-20/h1-5,7-10,17,24H,6,11-16,18-19H2,(H2,28,29)/t24-,27-/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)propan-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)propan-1-one has a molecular weight of 429.56 g/mol, XLogP of 4.39, 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)propan-1-one is sourced from PubChem (CID 155542202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).