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

C26H36N2O8 — CID 25062215

IUPAC1'-ethyl-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCC1(N(C)C)CCC2(CC1)OCCc1c2[nH]c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H28N2O.C6H8O7/c1-4-19(22(2)3)10-12-20(13-11-19)18-16(9-14-23-20)15-7-5-6-8-17(15)21-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-8,21H,4,9-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyDHFVAMXGLKKTFH-UHFFFAOYSA-N
MW504.58 g/mol
LogP2.97
Rot. Bonds7

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

1'-ethyl-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 25062215) has the molecular formula C26H36N2O8 and a molecular weight of 504.58 g/mol. Its IUPAC name is 1'-ethyl-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1'-ethyl-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID25062215
Molecular FormulaC26H36N2O8
Molecular Weight504.58 g/mol
Exact Mass504.25
IUPAC Name1'-ethyl-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCC1(N(C)C)CCC2(CC1)OCCc1c2[nH]c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H28N2O.C6H8O7/c1-4-19(22(2)3)10-12-20(13-11-19)18-16(9-14-23-20)15-7-5-6-8-17(15)21-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-8,21H,4,9-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyDHFVAMXGLKKTFH-UHFFFAOYSA-N
XLogP2.97
TPSA160.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1'-ethyl-N,N-dimethylspiro[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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Related Compounds

1'-butyl-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 25062479
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
1'-butyl-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 25062480
6-fluoro-N,N-dimethyl-1'-thiophen-2-ylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11169142
1'-(3-methoxypropyl)-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 25059101
2-hydroxypropane-1,2,3-tricarboxylic acid;N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 66986523
acetic acid;3-amino-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one
CID 154916173
N,N-dimethyl-1'-[(Z)-1-methylsulfanylbut-1-enyl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;ethane
CID 143307018
3-methyl-5-oxo-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpentanoic acid
CID 126473402
1-methyl-1-(2-oxo-2-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylethyl)urea
CID 135114267
3-[1-[3-(dimethylamino)-3-oxopropyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]propanoic acid
CID 12507646
spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine];hydrochloride
CID 154919784

Frequently Asked Questions

What is the IUPAC name of 1'-ethyl-N,N-dimethylspiro[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 1'-ethyl-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 25062215) is 1'-ethyl-N,N-dimethylspiro[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 1'-ethyl-N,N-dimethylspiro[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 1'-ethyl-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCC1(N(C)C)CCC2(CC1)OCCc1c2[nH]c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1'-ethyl-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is DHFVAMXGLKKTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O.C6H8O7/c1-4-19(22(2)3)10-12-20(13-11-19)18-16(9-14-23-20)15-7-5-6-8-17(15)21-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-8,21H,4,9-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1'-ethyl-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
1'-ethyl-N,N-dimethylspiro[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 504.58 g/mol, XLogP of 2.97, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-ethyl-N,N-dimethylspiro[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 25062215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).