(5aS,7S)-3-methyl-7-[1-[(6-methylquinolin-4-yl)methylamino]propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one

C27H30N2O3 — CID 66560838

IUPAC(5aS,7S)-3-methyl-7-[1-[(6-methylquinolin-4-yl)methylamino]propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
SMILESCc1ccc2nccc(CNCC(C)[C@H]3CCC4=Cc5c(cc(C)oc5=O)O[C@H]4C3)c2c1
InChIInChI=1S/C27H30N2O3/c1-16-4-7-24-22(10-16)21(8-9-29-24)15-28-14-17(2)19-5-6-20-12-23-26(32-25(20)13-19)11-18(3)31-27(23)30/h4,7-12,17,19,25,28H,5-6,13-15H2,1-3H3/t17?,19-,25-/m0/s1
InChIKeyKXSONLMYAKRMHV-LNPMHHSESA-N
MW430.55 g/mol
LogP5.18
Rot. Bonds5

About (5aS,7S)-3-methyl-7-[1-[(6-methylquinolin-4-yl)methylamino]propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one

(5aS,7S)-3-methyl-7-[1-[(6-methylquinolin-4-yl)methylamino]propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (PubChem CID 66560838) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is (5aS,7S)-3-methyl-7-[1-[(6-methylquinolin-4-yl)methylamino]propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one.

Molecular Properties

Compound Name(5aS,7S)-3-methyl-7-[1-[(6-methylquinolin-4-yl)methylamino]propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
PubChem CID66560838
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name(5aS,7S)-3-methyl-7-[1-[(6-methylquinolin-4-yl)methylamino]propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
SMILESCc1ccc2nccc(CNCC(C)[C@H]3CCC4=Cc5c(cc(C)oc5=O)O[C@H]4C3)c2c1
InChIInChI=1S/C27H30N2O3/c1-16-4-7-24-22(10-16)21(8-9-29-24)15-28-14-17(2)19-5-6-20-12-23-26(32-25(20)13-19)11-18(3)31-27(23)30/h4,7-12,17,19,25,28H,5-6,13-15H2,1-3H3/t17?,19-,25-/m0/s1
InChIKeyKXSONLMYAKRMHV-LNPMHHSESA-N
XLogP5.18
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5aS,7S)-3-methyl-7-[1-[(6-methylquinolin-4-yl)methylamino]propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,7S)-3-methyl-7-[1-[(6-methylquinolin-4-yl)methylamino]propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The IUPAC name of (5aS,7S)-3-methyl-7-[1-[(6-methylquinolin-4-yl)methylamino]propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (CID 66560838) is (5aS,7S)-3-methyl-7-[1-[(6-methylquinolin-4-yl)methylamino]propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one.
What is the SMILES notation for (5aS,7S)-3-methyl-7-[1-[(6-methylquinolin-4-yl)methylamino]propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The canonical SMILES for (5aS,7S)-3-methyl-7-[1-[(6-methylquinolin-4-yl)methylamino]propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is Cc1ccc2nccc(CNCC(C)[C@H]3CCC4=Cc5c(cc(C)oc5=O)O[C@H]4C3)c2c1.
What is the InChIKey of (5aS,7S)-3-methyl-7-[1-[(6-methylquinolin-4-yl)methylamino]propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The InChIKey is KXSONLMYAKRMHV-LNPMHHSESA-N. The full InChI is InChI=1S/C27H30N2O3/c1-16-4-7-24-22(10-16)21(8-9-29-24)15-28-14-17(2)19-5-6-20-12-23-26(32-25(20)13-19)11-18(3)31-27(23)30/h4,7-12,17,19,25,28H,5-6,13-15H2,1-3H3/t17?,19-,25-/m0/s1.
What are the key properties of (5aS,7S)-3-methyl-7-[1-[(6-methylquinolin-4-yl)methylamino]propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
(5aS,7S)-3-methyl-7-[1-[(6-methylquinolin-4-yl)methylamino]propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one has a molecular weight of 430.55 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,7S)-3-methyl-7-[1-[(6-methylquinolin-4-yl)methylamino]propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is sourced from PubChem (CID 66560838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).