1-[[5-[4-(cyclohexylmethoxy)phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid

C29H35NO3 — CID 139461830

IUPAC1-[[5-[4-(cyclohexylmethoxy)phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2CC3(Cc4ccc(-c5ccc(OCC6CCCCC6)cc5)cc4C3)C2)CC1
InChIInChI=1S/C29H35NO3/c31-27(32)29(12-13-29)20-30-18-28(19-30)15-24-7-6-23(14-25(24)16-28)22-8-10-26(11-9-22)33-17-21-4-2-1-3-5-21/h6-11,14,21H,1-5,12-13,15-20H2,(H,31,32)
InChIKeyBRNPEYYYLRVCCO-UHFFFAOYSA-N
MW445.60 g/mol
LogP5.58
Rot. Bonds7

About 1-[[5-[4-(cyclohexylmethoxy)phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid

1-[[5-[4-(cyclohexylmethoxy)phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 139461830) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is 1-[[5-[4-(cyclohexylmethoxy)phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[4-(cyclohexylmethoxy)phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID139461830
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name1-[[5-[4-(cyclohexylmethoxy)phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2CC3(Cc4ccc(-c5ccc(OCC6CCCCC6)cc5)cc4C3)C2)CC1
InChIInChI=1S/C29H35NO3/c31-27(32)29(12-13-29)20-30-18-28(19-30)15-24-7-6-23(14-25(24)16-28)22-8-10-26(11-9-22)33-17-21-4-2-1-3-5-21/h6-11,14,21H,1-5,12-13,15-20H2,(H,31,32)
InChIKeyBRNPEYYYLRVCCO-UHFFFAOYSA-N
XLogP5.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[5-[(4-ethoxy-3,5-difluorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
CID 139461821
1-(cyclohexylmethoxy)-4-phenylbenzene
CID 59950067
1-[[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
CID 139461804
5-[4-(cyclohexylmethoxy)phenyl]-1-methyl-2,3-dihydroindole
CID 143575583
2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid
CID 90018213
methyl 1-[[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate
CID 139461787
N,N-dimethyl-4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzamide
CID 118147802
1-(5-azaspiro[2.3]hexan-5-ylmethyl)cyclohexane-1-carboxylic acid
CID 115437046
cyclohexylmethoxybenzene
CID 14399287
(1S,4aS,10aR)-6-(cyclohexylmethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44579126
4-[4-(cyclopentylmethoxy)phenyl]benzonitrile
CID 10039177
[4-[4-[[1-[(1-fluorocyclohexyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone
CID 134420631

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4-(cyclohexylmethoxy)phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-[4-(cyclohexylmethoxy)phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid (CID 139461830) is 1-[[5-[4-(cyclohexylmethoxy)phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[4-(cyclohexylmethoxy)phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[4-(cyclohexylmethoxy)phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CN2CC3(Cc4ccc(-c5ccc(OCC6CCCCC6)cc5)cc4C3)C2)CC1.
What is the InChIKey of 1-[[5-[4-(cyclohexylmethoxy)phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is BRNPEYYYLRVCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3/c31-27(32)29(12-13-29)20-30-18-28(19-30)15-24-7-6-23(14-25(24)16-28)22-8-10-26(11-9-22)33-17-21-4-2-1-3-5-21/h6-11,14,21H,1-5,12-13,15-20H2,(H,31,32).
What are the key properties of 1-[[5-[4-(cyclohexylmethoxy)phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[5-[4-(cyclohexylmethoxy)phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 445.60 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[4-(cyclohexylmethoxy)phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 139461830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).