6-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide

C32H31N3O4 — CID 22633150

IUPAC6-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1cc(OC)c(O)cc1-c1ccc(OC)cc1OC)N2
InChIInChI=1S/C32H31N3O4/c1-37-19-9-10-21(28(14-19)38-2)22-15-27(36)29(39-3)16-23(22)31-25-12-17-6-4-5-7-20(17)30(25)24-13-18(32(33)34)8-11-26(24)35-31/h4-11,13-16,25,30-31,35-36H,12H2,1-3H3,(H3,33,34)
InChIKeyKJANEWARQQTOEV-UHFFFAOYSA-N
MW521.62 g/mol
LogP5.84
Rot. Bonds6

About 6-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide

6-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide (PubChem CID 22633150) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is 6-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide.

Molecular Properties

Compound Name6-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
PubChem CID22633150
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Name6-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1cc(OC)c(O)cc1-c1ccc(OC)cc1OC)N2
InChIInChI=1S/C32H31N3O4/c1-37-19-9-10-21(28(14-19)38-2)22-15-27(36)29(39-3)16-23(22)31-25-12-17-6-4-5-7-20(17)30(25)24-13-18(32(33)34)8-11-26(24)35-31/h4-11,13-16,25,30-31,35-36H,12H2,1-3H3,(H3,33,34)
InChIKeyKJANEWARQQTOEV-UHFFFAOYSA-N
XLogP5.84
TPSA109.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?
The IUPAC name of 6-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide (CID 22633150) is 6-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide.
What is the SMILES notation for 6-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?
The canonical SMILES for 6-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1cc(OC)c(O)cc1-c1ccc(OC)cc1OC)N2.
What is the InChIKey of 6-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?
The InChIKey is KJANEWARQQTOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-37-19-9-10-21(28(14-19)38-2)22-15-27(36)29(39-3)16-23(22)31-25-12-17-6-4-5-7-20(17)30(25)24-13-18(32(33)34)8-11-26(24)35-31/h4-11,13-16,25,30-31,35-36H,12H2,1-3H3,(H3,33,34).
What are the key properties of 6-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?
6-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide has a molecular weight of 521.62 g/mol, XLogP of 5.84, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide is sourced from PubChem (CID 22633150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).