(6aR)-7,9-dimethyl-4-pentyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid

C41H46N2O8 — CID 145453318

IUPAC(6aR)-7,9-dimethyl-4-pentyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
SMILESCCCCCn1cc2c3c(cccc31)C1=CC(C)CN(C)[C@@H]1C2.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C21H28N2.C20H18O8/c1-4-5-6-10-23-14-16-12-20-18(11-15(2)13-22(20)3)17-8-7-9-19(23)21(16)17;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h7-9,11,14-15,20H,4-6,10,12-13H2,1-3H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15?,20-;/m1./s1
InChIKeyPPGFZTLDCYZRFT-SCCOOGRJSA-N
MW694.83 g/mol
LogP6.94
Rot. Bonds11

About (6aR)-7,9-dimethyl-4-pentyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid

(6aR)-7,9-dimethyl-4-pentyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid (PubChem CID 145453318) has the molecular formula C41H46N2O8 and a molecular weight of 694.83 g/mol. Its IUPAC name is (6aR)-7,9-dimethyl-4-pentyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid.

Molecular Properties

Compound Name(6aR)-7,9-dimethyl-4-pentyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
PubChem CID145453318
Molecular FormulaC41H46N2O8
Molecular Weight694.83 g/mol
Exact Mass694.33
IUPAC Name(6aR)-7,9-dimethyl-4-pentyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
SMILESCCCCCn1cc2c3c(cccc31)C1=CC(C)CN(C)[C@@H]1C2.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C21H28N2.C20H18O8/c1-4-5-6-10-23-14-16-12-20-18(11-15(2)13-22(20)3)17-8-7-9-19(23)21(16)17;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h7-9,11,14-15,20H,4-6,10,12-13H2,1-3H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15?,20-;/m1./s1
InChIKeyPPGFZTLDCYZRFT-SCCOOGRJSA-N
XLogP6.94
TPSA135.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR)-7,9-dimethyl-4-pentyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?
The IUPAC name of (6aR)-7,9-dimethyl-4-pentyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid (CID 145453318) is (6aR)-7,9-dimethyl-4-pentyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid.
What is the SMILES notation for (6aR)-7,9-dimethyl-4-pentyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?
The canonical SMILES for (6aR)-7,9-dimethyl-4-pentyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid is CCCCCn1cc2c3c(cccc31)C1=CC(C)CN(C)[C@@H]1C2.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of (6aR)-7,9-dimethyl-4-pentyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?
The InChIKey is PPGFZTLDCYZRFT-SCCOOGRJSA-N. The full InChI is InChI=1S/C21H28N2.C20H18O8/c1-4-5-6-10-23-14-16-12-20-18(11-15(2)13-22(20)3)17-8-7-9-19(23)21(16)17;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h7-9,11,14-15,20H,4-6,10,12-13H2,1-3H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15?,20-;/m1./s1.
What are the key properties of (6aR)-7,9-dimethyl-4-pentyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?
(6aR)-7,9-dimethyl-4-pentyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid has a molecular weight of 694.83 g/mol, XLogP of 6.94, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-7,9-dimethyl-4-pentyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid is sourced from PubChem (CID 145453318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).