2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine

C29H34N2O8 — CID 118711491

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
SMILESCNC1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H26N2O.C6H8O7/c1-24-22(17-7-3-2-4-8-17)12-14-23(15-13-22)21-19(11-16-26-23)18-9-5-6-10-20(18)25-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-10,24-25H,11-16H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyYFDLAZLJSMCJJR-UHFFFAOYSA-N
MW538.60 g/mol
LogP3.38
Rot. Bonds7

About 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine

2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine (PubChem CID 118711491) has the molecular formula C29H34N2O8 and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
PubChem CID118711491
Molecular FormulaC29H34N2O8
Molecular Weight538.60 g/mol
Exact Mass538.23
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
SMILESCNC1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H26N2O.C6H8O7/c1-24-22(17-7-3-2-4-8-17)12-14-23(15-13-22)21-19(11-16-26-23)18-9-5-6-10-20(18)25-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-10,24-25H,11-16H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyYFDLAZLJSMCJJR-UHFFFAOYSA-N
XLogP3.38
TPSA169.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 53.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine (CID 118711491) is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine is CNC1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
The InChIKey is YFDLAZLJSMCJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O.C6H8O7/c1-24-22(17-7-3-2-4-8-17)12-14-23(15-13-22)21-19(11-16-26-23)18-9-5-6-10-20(18)25-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-10,24-25H,11-16H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine has a molecular weight of 538.60 g/mol, XLogP of 3.38, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine is sourced from PubChem (CID 118711491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).