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

C26H28N2O3 — CID 66560837

IUPAC(5aS,7S)-3-methyl-7-[1-(quinolin-4-ylmethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
SMILESCc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CNCc3ccnc4ccccc34)C[C@@H]1O2
InChIInChI=1S/C26H28N2O3/c1-16(14-27-15-20-9-10-28-23-6-4-3-5-21(20)23)18-7-8-19-12-22-25(31-24(19)13-18)11-17(2)30-26(22)29/h3-6,9-12,16,18,24,27H,7-8,13-15H2,1-2H3/t16?,18-,24-/m0/s1
InChIKeyJDHAHJSZFPOWTA-UUOAJKPESA-N
MW416.52 g/mol
LogP4.87
Rot. Bonds5

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

(5aS,7S)-3-methyl-7-[1-(quinolin-4-ylmethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (PubChem CID 66560837) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is (5aS,7S)-3-methyl-7-[1-(quinolin-4-ylmethylamino)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-(quinolin-4-ylmethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
PubChem CID66560837
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name(5aS,7S)-3-methyl-7-[1-(quinolin-4-ylmethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
SMILESCc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CNCc3ccnc4ccccc34)C[C@@H]1O2
InChIInChI=1S/C26H28N2O3/c1-16(14-27-15-20-9-10-28-23-6-4-3-5-21(20)23)18-7-8-19-12-22-25(31-24(19)13-18)11-17(2)30-26(22)29/h3-6,9-12,16,18,24,27H,7-8,13-15H2,1-2H3/t16?,18-,24-/m0/s1
InChIKeyJDHAHJSZFPOWTA-UUOAJKPESA-N
XLogP4.87
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5aS,7S)-3-methyl-7-[1-(quinolin-4-ylmethylamino)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-(quinolin-4-ylmethylamino)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-(quinolin-4-ylmethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (CID 66560837) is (5aS,7S)-3-methyl-7-[1-(quinolin-4-ylmethylamino)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-(quinolin-4-ylmethylamino)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-(quinolin-4-ylmethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is Cc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CNCc3ccnc4ccccc34)C[C@@H]1O2.
What is the InChIKey of (5aS,7S)-3-methyl-7-[1-(quinolin-4-ylmethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The InChIKey is JDHAHJSZFPOWTA-UUOAJKPESA-N. The full InChI is InChI=1S/C26H28N2O3/c1-16(14-27-15-20-9-10-28-23-6-4-3-5-21(20)23)18-7-8-19-12-22-25(31-24(19)13-18)11-17(2)30-26(22)29/h3-6,9-12,16,18,24,27H,7-8,13-15H2,1-2H3/t16?,18-,24-/m0/s1.
What are the key properties of (5aS,7S)-3-methyl-7-[1-(quinolin-4-ylmethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
(5aS,7S)-3-methyl-7-[1-(quinolin-4-ylmethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one has a molecular weight of 416.52 g/mol, XLogP of 4.87, 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-(quinolin-4-ylmethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is sourced from PubChem (CID 66560837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).