1-[[5-chloro-2-methoxy-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)spiro[2.2]pentane-2-carboxylic acid

C37H45ClN2O6 — CID 145296168

IUPAC1-[[5-chloro-2-methoxy-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)spiro[2.2]pentane-2-carboxylic acid
SMILESCOc1cc(OCc2cccc(-c3cccc(OCCCN4CCCC4)c3C)c2C)c(Cl)cc1CNC1C2(CC2)C1(CO)C(=O)O
InChIInChI=1S/C37H45ClN2O6/c1-24-26(9-6-10-28(24)29-11-7-12-31(25(29)2)45-18-8-17-40-15-4-5-16-40)22-46-33-20-32(44-3)27(19-30(33)38)21-39-34-36(13-14-36)37(34,23-41)35(42)43/h6-7,9-12,19-20,34,39,41H,4-5,8,13-18,21-23H2,1-3H3,(H,42,43)
InChIKeySWEUBVQFTUKWSH-UHFFFAOYSA-N
MW649.23 g/mol
LogP6.39
Rot. Bonds15

About 1-[[5-chloro-2-methoxy-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)spiro[2.2]pentane-2-carboxylic acid

1-[[5-chloro-2-methoxy-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)spiro[2.2]pentane-2-carboxylic acid (PubChem CID 145296168) has the molecular formula C37H45ClN2O6 and a molecular weight of 649.23 g/mol. Its IUPAC name is 1-[[5-chloro-2-methoxy-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)spiro[2.2]pentane-2-carboxylic acid.

Molecular Properties

Compound Name1-[[5-chloro-2-methoxy-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)spiro[2.2]pentane-2-carboxylic acid
PubChem CID145296168
Molecular FormulaC37H45ClN2O6
Molecular Weight649.23 g/mol
Exact Mass648.30
IUPAC Name1-[[5-chloro-2-methoxy-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)spiro[2.2]pentane-2-carboxylic acid
SMILESCOc1cc(OCc2cccc(-c3cccc(OCCCN4CCCC4)c3C)c2C)c(Cl)cc1CNC1C2(CC2)C1(CO)C(=O)O
InChIInChI=1S/C37H45ClN2O6/c1-24-26(9-6-10-28(24)29-11-7-12-31(25(29)2)45-18-8-17-40-15-4-5-16-40)22-46-33-20-32(44-3)27(19-30(33)38)21-39-34-36(13-14-36)37(34,23-41)35(42)43/h6-7,9-12,19-20,34,39,41H,4-5,8,13-18,21-23H2,1-3H3,(H,42,43)
InChIKeySWEUBVQFTUKWSH-UHFFFAOYSA-N
XLogP6.39
TPSA100.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.23
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[[5-chloro-2-methoxy-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)spiro[2.2]pentane-2-carboxylic acid with MolForge

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Related Compounds

2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
CID 174188564
5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 129020595
1-[3-[3-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid
CID 129020176
[5-chloro-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-methylsulfanyl-3-pyridinyl)methoxy]phenyl]methanamine;3-hydroxypropanoic acid
CID 145296460
1-[3-[3-[3-[[5-[(5-carbamoyl-3-pyridinyl)methoxy]-4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid
CID 129020118
2-[[5-chloro-2-[(2,6-dimethylphenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 129020673
1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-carbamoyl-3-pyridinyl)methoxy]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid
CID 129049448
[(3R)-1-[3-[3-[3-[[2-chloro-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[(2,6-dimethylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite
CID 129049898
(2R)-2-[[[5-chloro-4-[[3-[3-[3-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]methyl]-3-hydroxy-2-methylpropanoic acid
CID 129049499
7-[3-[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-7-azaspiro[3.5]nonane-2-carbonitrile
CID 139491373
2-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol
CID 129020895
1-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 129046503

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-methoxy-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)spiro[2.2]pentane-2-carboxylic acid?
The IUPAC name of 1-[[5-chloro-2-methoxy-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)spiro[2.2]pentane-2-carboxylic acid (CID 145296168) is 1-[[5-chloro-2-methoxy-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)spiro[2.2]pentane-2-carboxylic acid.
What is the SMILES notation for 1-[[5-chloro-2-methoxy-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)spiro[2.2]pentane-2-carboxylic acid?
The canonical SMILES for 1-[[5-chloro-2-methoxy-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)spiro[2.2]pentane-2-carboxylic acid is COc1cc(OCc2cccc(-c3cccc(OCCCN4CCCC4)c3C)c2C)c(Cl)cc1CNC1C2(CC2)C1(CO)C(=O)O.
What is the InChIKey of 1-[[5-chloro-2-methoxy-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)spiro[2.2]pentane-2-carboxylic acid?
The InChIKey is SWEUBVQFTUKWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClN2O6/c1-24-26(9-6-10-28(24)29-11-7-12-31(25(29)2)45-18-8-17-40-15-4-5-16-40)22-46-33-20-32(44-3)27(19-30(33)38)21-39-34-36(13-14-36)37(34,23-41)35(42)43/h6-7,9-12,19-20,34,39,41H,4-5,8,13-18,21-23H2,1-3H3,(H,42,43).
What are the key properties of 1-[[5-chloro-2-methoxy-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)spiro[2.2]pentane-2-carboxylic acid?
1-[[5-chloro-2-methoxy-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)spiro[2.2]pentane-2-carboxylic acid has a molecular weight of 649.23 g/mol, XLogP of 6.39, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-methoxy-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)spiro[2.2]pentane-2-carboxylic acid is sourced from PubChem (CID 145296168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).