(5S,5aS,8aR,9R)-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

C31H28N2O7 — CID 155517008

IUPAC(5S,5aS,8aR,9R)-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc5ncccc5c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C31H28N2O7/c1-35-25-10-17(11-26(36-2)30(25)37-3)27-19-12-23-24(40-15-39-23)13-20(19)29(21-14-38-31(34)28(21)27)33-18-6-7-22-16(9-18)5-4-8-32-22/h4-13,21,27-29,33H,14-15H2,1-3H3/t21-,27+,28-,29+/m0/s1
InChIKeyCKAQZFBCKGLIQY-MHTDFPPDSA-N
MW540.57 g/mol
LogP5.08
Rot. Bonds6

About (5S,5aS,8aR,9R)-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

(5S,5aS,8aR,9R)-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 155517008) has the molecular formula C31H28N2O7 and a molecular weight of 540.57 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5S,5aS,8aR,9R)-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID155517008
Molecular FormulaC31H28N2O7
Molecular Weight540.57 g/mol
Exact Mass540.19
IUPAC Name(5S,5aS,8aR,9R)-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc5ncccc5c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C31H28N2O7/c1-35-25-10-17(11-26(36-2)30(25)37-3)27-19-12-23-24(40-15-39-23)13-20(19)29(21-14-38-31(34)28(21)27)33-18-6-7-22-16(9-18)5-4-8-32-22/h4-13,21,27-29,33H,14-15H2,1-3H3/t21-,27+,28-,29+/m0/s1
InChIKeyCKAQZFBCKGLIQY-MHTDFPPDSA-N
XLogP5.08
TPSA97.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5S,5aS,8aR,9R)-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The IUPAC name of (5S,5aS,8aR,9R)-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 155517008) is (5S,5aS,8aR,9R)-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.
What is the SMILES notation for (5S,5aS,8aR,9R)-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5S,5aS,8aR,9R)-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc5ncccc5c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of (5S,5aS,8aR,9R)-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The InChIKey is CKAQZFBCKGLIQY-MHTDFPPDSA-N. The full InChI is InChI=1S/C31H28N2O7/c1-35-25-10-17(11-26(36-2)30(25)37-3)27-19-12-23-24(40-15-39-23)13-20(19)29(21-14-38-31(34)28(21)27)33-18-6-7-22-16(9-18)5-4-8-32-22/h4-13,21,27-29,33H,14-15H2,1-3H3/t21-,27+,28-,29+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
(5S,5aS,8aR,9R)-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 540.57 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,9R)-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 155517008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).