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

C28H40N2O8 — CID 25062479

IUPAC1'-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
SMILESCCCCC1(N(C)C)CCC2(CC1)OCCc1c2[nH]c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H32N2O.C6H8O7/c1-4-5-11-21(24(2)3)12-14-22(15-13-21)20-18(10-16-25-22)17-8-6-7-9-19(17)23-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-9,23H,4-5,10-16H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyMBNZAOBWHLVTGG-UHFFFAOYSA-N
MW532.63 g/mol
LogP3.75
Rot. Bonds9

About 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

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 (PubChem CID 25062479) has the molecular formula C28H40N2O8 and a molecular weight of 532.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-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
PubChem CID25062479
Molecular FormulaC28H40N2O8
Molecular Weight532.63 g/mol
Exact Mass532.28
IUPAC Name1'-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
SMILESCCCCC1(N(C)C)CCC2(CC1)OCCc1c2[nH]c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H32N2O.C6H8O7/c1-4-5-11-21(24(2)3)12-14-22(15-13-21)20-18(10-16-25-22)17-8-6-7-9-19(17)23-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-9,23H,4-5,10-16H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyMBNZAOBWHLVTGG-UHFFFAOYSA-N
XLogP3.75
TPSA160.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
1'-butyl-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 25062480
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'-(3-methoxypropyl)-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 25059101
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'-butyl-N-ethyl-6-fluoro-N-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 25063014
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
1'-butylsulfonylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]
CID 135087813
3-[1-[3-(dimethylamino)-3-oxopropyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]propanoic acid
CID 12507646
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC1(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'-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?
The InChIKey is MBNZAOBWHLVTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O.C6H8O7/c1-4-5-11-21(24(2)3)12-14-22(15-13-21)20-18(10-16-25-22)17-8-6-7-9-19(17)23-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-9,23H,4-5,10-16H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 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?
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 has a molecular weight of 532.63 g/mol, XLogP of 3.75, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25062479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).