(3S)-3-[4-[[4-[(5-methoxy-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C34H38N2O4 — CID 67087160

IUPAC(3S)-3-[4-[[4-[(5-methoxy-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3ccc(OC)cc34)cc2)cc1
InChIInChI=1S/C34H38N2O4/c1-4-5-28(20-33(37)38)27-10-12-29(13-11-27)40-23-26-8-6-25(7-9-26)22-36-18-16-34(17-19-36)24-35(2)32-15-14-30(39-3)21-31(32)34/h6-15,21,28H,16-20,22-24H2,1-3H3,(H,37,38)/t28-/m0/s1
InChIKeyQYMPSBVGDMAOKX-NDEPHWFRSA-N
MW538.69 g/mol
LogP5.84
Rot. Bonds9

About (3S)-3-[4-[[4-[(5-methoxy-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[4-[(5-methoxy-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 67087160) has the molecular formula C34H38N2O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is (3S)-3-[4-[[4-[(5-methoxy-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[4-[(5-methoxy-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID67087160
Molecular FormulaC34H38N2O4
Molecular Weight538.69 g/mol
Exact Mass538.28
IUPAC Name(3S)-3-[4-[[4-[(5-methoxy-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3ccc(OC)cc34)cc2)cc1
InChIInChI=1S/C34H38N2O4/c1-4-5-28(20-33(37)38)27-10-12-29(13-11-27)40-23-26-8-6-25(7-9-26)22-36-18-16-34(17-19-36)24-35(2)32-15-14-30(39-3)21-31(32)34/h6-15,21,28H,16-20,22-24H2,1-3H3,(H,37,38)/t28-/m0/s1
InChIKeyQYMPSBVGDMAOKX-NDEPHWFRSA-N
XLogP5.84
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-3-[4-[[4-[(5-methoxy-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid with MolForge

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Related Compounds

(3S)-3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 67087041
(3S)-3-[4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 67087095
(3S)-3-[4-[[4-[[1-methyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 67087100
(3S)-3-[4-[[4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 51357276
(3S)-3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 67087173
3-Cyclopropyl-3-[3-[[1-(5-methoxy-2-methylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314264
3-Cyclopropyl-3-[3-[[1-[2-(3,3-dimethylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314300
3-Cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314448
3-Cyclopropyl-3-[3-[[1-(5-methoxy-2-propan-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314488
3-Cyclopropyl-3-[3-[[1-[5-methoxy-2-[[methyl(2-methylpropyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314511
(3S)-3-[4-[[4-[(1-propan-2-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 162676881
(3S)-3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279701

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-[(5-methoxy-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[4-[(5-methoxy-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 67087160) is (3S)-3-[4-[[4-[(5-methoxy-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[4-[(5-methoxy-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[4-[(5-methoxy-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3ccc(OC)cc34)cc2)cc1.
What is the InChIKey of (3S)-3-[4-[[4-[(5-methoxy-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is QYMPSBVGDMAOKX-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H38N2O4/c1-4-5-28(20-33(37)38)27-10-12-29(13-11-27)40-23-26-8-6-25(7-9-26)22-36-18-16-34(17-19-36)24-35(2)32-15-14-30(39-3)21-31(32)34/h6-15,21,28H,16-20,22-24H2,1-3H3,(H,37,38)/t28-/m0/s1.
What are the key properties of (3S)-3-[4-[[4-[(5-methoxy-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[4-[(5-methoxy-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 538.69 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[4-[(5-methoxy-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 67087160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).