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

C30H36N2O8 — CID 118711487

IUPACN,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H28N2O.C6H8O7/c1-26(2)23(18-8-4-3-5-9-18)13-15-24(16-14-23)22-20(12-17-27-24)19-10-6-7-11-21(19)25-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11,25H,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPQLALBYMYNNIFR-UHFFFAOYSA-N
MW552.62 g/mol
LogP3.72
Rot. Bonds7

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

N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 118711487) has the molecular formula C30H36N2O8 and a molecular weight of 552.62 g/mol. Its IUPAC name is N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID118711487
Molecular FormulaC30H36N2O8
Molecular Weight552.62 g/mol
Exact Mass552.25
IUPAC NameN,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H28N2O.C6H8O7/c1-26(2)23(18-8-4-3-5-9-18)13-15-24(16-14-23)22-20(12-17-27-24)19-10-6-7-11-21(19)25-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11,25H,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPQLALBYMYNNIFR-UHFFFAOYSA-N
XLogP3.72
TPSA160.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 53.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 118711487) is N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is PQLALBYMYNNIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O.C6H8O7/c1-26(2)23(18-8-4-3-5-9-18)13-15-24(16-14-23)22-20(12-17-27-24)19-10-6-7-11-21(19)25-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11,25H,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 552.62 g/mol, XLogP of 3.72, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 118711487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).