(5R,9aR)-5-(3,4,5-trimethoxyphenyl)-5,8,9,9a-tetrahydro-[1,3]benzodioxolo[6,5-f]indolizine-7,10-dione

C22H21NO7 — CID 10525666

IUPAC(5R,9aR)-5-(3,4,5-trimethoxyphenyl)-5,8,9,9a-tetrahydro-[1,3]benzodioxolo[6,5-f]indolizine-7,10-dione
SMILESCOc1cc([C@@H]2c3cc4c(cc3C(=O)[C@H]3CCC(=O)N23)OCO4)cc(OC)c1OC
InChIInChI=1S/C22H21NO7/c1-26-17-6-11(7-18(27-2)22(17)28-3)20-12-8-15-16(30-10-29-15)9-13(12)21(25)14-4-5-19(24)23(14)20/h6-9,14,20H,4-5,10H2,1-3H3/t14-,20-/m1/s1
InChIKeyPAIDISJCGAARKO-JLTOFOAXSA-N
MW411.41 g/mol
LogP2.72
Rot. Bonds4

About (5R,9aR)-5-(3,4,5-trimethoxyphenyl)-5,8,9,9a-tetrahydro-[1,3]benzodioxolo[6,5-f]indolizine-7,10-dione

(5R,9aR)-5-(3,4,5-trimethoxyphenyl)-5,8,9,9a-tetrahydro-[1,3]benzodioxolo[6,5-f]indolizine-7,10-dione (PubChem CID 10525666) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is (5R,9aR)-5-(3,4,5-trimethoxyphenyl)-5,8,9,9a-tetrahydro-[1,3]benzodioxolo[6,5-f]indolizine-7,10-dione.

Molecular Properties

Compound Name(5R,9aR)-5-(3,4,5-trimethoxyphenyl)-5,8,9,9a-tetrahydro-[1,3]benzodioxolo[6,5-f]indolizine-7,10-dione
PubChem CID10525666
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name(5R,9aR)-5-(3,4,5-trimethoxyphenyl)-5,8,9,9a-tetrahydro-[1,3]benzodioxolo[6,5-f]indolizine-7,10-dione
SMILESCOc1cc([C@@H]2c3cc4c(cc3C(=O)[C@H]3CCC(=O)N23)OCO4)cc(OC)c1OC
InChIInChI=1S/C22H21NO7/c1-26-17-6-11(7-18(27-2)22(17)28-3)20-12-8-15-16(30-10-29-15)9-13(12)21(25)14-4-5-19(24)23(14)20/h6-9,14,20H,4-5,10H2,1-3H3/t14-,20-/m1/s1
InChIKeyPAIDISJCGAARKO-JLTOFOAXSA-N
XLogP2.72
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R,9aR)-5-(3,4,5-trimethoxyphenyl)-5,8,9,9a-tetrahydro-[1,3]benzodioxolo[6,5-f]indolizine-7,10-dione?
The IUPAC name of (5R,9aR)-5-(3,4,5-trimethoxyphenyl)-5,8,9,9a-tetrahydro-[1,3]benzodioxolo[6,5-f]indolizine-7,10-dione (CID 10525666) is (5R,9aR)-5-(3,4,5-trimethoxyphenyl)-5,8,9,9a-tetrahydro-[1,3]benzodioxolo[6,5-f]indolizine-7,10-dione.
What is the SMILES notation for (5R,9aR)-5-(3,4,5-trimethoxyphenyl)-5,8,9,9a-tetrahydro-[1,3]benzodioxolo[6,5-f]indolizine-7,10-dione?
The canonical SMILES for (5R,9aR)-5-(3,4,5-trimethoxyphenyl)-5,8,9,9a-tetrahydro-[1,3]benzodioxolo[6,5-f]indolizine-7,10-dione is COc1cc([C@@H]2c3cc4c(cc3C(=O)[C@H]3CCC(=O)N23)OCO4)cc(OC)c1OC.
What is the InChIKey of (5R,9aR)-5-(3,4,5-trimethoxyphenyl)-5,8,9,9a-tetrahydro-[1,3]benzodioxolo[6,5-f]indolizine-7,10-dione?
The InChIKey is PAIDISJCGAARKO-JLTOFOAXSA-N. The full InChI is InChI=1S/C22H21NO7/c1-26-17-6-11(7-18(27-2)22(17)28-3)20-12-8-15-16(30-10-29-15)9-13(12)21(25)14-4-5-19(24)23(14)20/h6-9,14,20H,4-5,10H2,1-3H3/t14-,20-/m1/s1.
What are the key properties of (5R,9aR)-5-(3,4,5-trimethoxyphenyl)-5,8,9,9a-tetrahydro-[1,3]benzodioxolo[6,5-f]indolizine-7,10-dione?
(5R,9aR)-5-(3,4,5-trimethoxyphenyl)-5,8,9,9a-tetrahydro-[1,3]benzodioxolo[6,5-f]indolizine-7,10-dione has a molecular weight of 411.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9aR)-5-(3,4,5-trimethoxyphenyl)-5,8,9,9a-tetrahydro-[1,3]benzodioxolo[6,5-f]indolizine-7,10-dione is sourced from PubChem (CID 10525666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).