(2S)-1-[[2-[[6-chloro-6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-4-methoxy-6-(pyridin-3-ylmethoxy)pyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid

C38H46ClN5O7 — CID 175457326

IUPAC(2S)-1-[[2-[[6-chloro-6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-4-methoxy-6-(pyridin-3-ylmethoxy)pyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1nc(OCC2(OCCCN3CCOCC3)C=CC=C(c3ccccc3)C2(C)Cl)nc(OCc2cccnc2)c1CN1CCC[C@H]1C(=O)O
InChIInChI=1S/C38H46ClN5O7/c1-37(39)31(29-11-4-3-5-12-29)13-6-15-38(37,51-21-9-17-43-19-22-48-23-20-43)27-50-36-41-33(47-2)30(25-44-18-8-14-32(44)35(45)46)34(42-36)49-26-28-10-7-16-40-24-28/h3-7,10-13,15-16,24,32H,8-9,14,17-23,25-27H2,1-2H3,(H,45,46)/t32-,37?,38?/m0/s1
InChIKeyNFHDDGIDQJFWAJ-GHQFWHQDSA-N
MW720.27 g/mol
LogP5.02
Rot. Bonds16

About (2S)-1-[[2-[[6-chloro-6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-4-methoxy-6-(pyridin-3-ylmethoxy)pyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[2-[[6-chloro-6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-4-methoxy-6-(pyridin-3-ylmethoxy)pyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 175457326) has the molecular formula C38H46ClN5O7 and a molecular weight of 720.27 g/mol. Its IUPAC name is (2S)-1-[[2-[[6-chloro-6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-4-methoxy-6-(pyridin-3-ylmethoxy)pyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-[[6-chloro-6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-4-methoxy-6-(pyridin-3-ylmethoxy)pyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID175457326
Molecular FormulaC38H46ClN5O7
Molecular Weight720.27 g/mol
Exact Mass719.31
IUPAC Name(2S)-1-[[2-[[6-chloro-6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-4-methoxy-6-(pyridin-3-ylmethoxy)pyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1nc(OCC2(OCCCN3CCOCC3)C=CC=C(c3ccccc3)C2(C)Cl)nc(OCc2cccnc2)c1CN1CCC[C@H]1C(=O)O
InChIInChI=1S/C38H46ClN5O7/c1-37(39)31(29-11-4-3-5-12-29)13-6-15-38(37,51-21-9-17-43-19-22-48-23-20-43)27-50-36-41-33(47-2)30(25-44-18-8-14-32(44)35(45)46)34(42-36)49-26-28-10-7-16-40-24-28/h3-7,10-13,15-16,24,32H,8-9,14,17-23,25-27H2,1-2H3,(H,45,46)/t32-,37?,38?/m0/s1
InChIKeyNFHDDGIDQJFWAJ-GHQFWHQDSA-N
XLogP5.02
TPSA128.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.27
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-1-[[2-[[6-chloro-6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-4-methoxy-6-(pyridin-3-ylmethoxy)pyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[[2-[[6-chloro-1-(3-morpholin-4-ylpropoxy)-5-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 175457314
[2-[[6-chloro-6-methyl-5-phenyl-1-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl (2S)-pyrrolidine-2-carboxylate
CID 175457364
(2S)-1-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 163215200
(2S)-1-[[2-[[3-[2-butyl-3-(3-morpholin-4-ylpropoxy)phenyl]-2-chlorophenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 163215222
(2S)-1-[[4-[[1-[3-(4-acetamidopiperidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 175341323
(2S)-1-[[5-chloro-2-[(3,5-dichlorophenyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 175340951
2-[[5-chloro-4-[[6-chloro-6-methyl-5-phenyl-1-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 175340918
1-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 146311876
1-[[2-[(2-bromo-3-phenylphenyl)methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]piperidine-2-carboxylic acid
CID 175489974
1-[[5-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid
CID 146311646
1-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid
CID 146304467
(2S)-1-[[3-chloro-4-[[1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 175153691

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[[6-chloro-6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-4-methoxy-6-(pyridin-3-ylmethoxy)pyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-[[6-chloro-6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-4-methoxy-6-(pyridin-3-ylmethoxy)pyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 175457326) is (2S)-1-[[2-[[6-chloro-6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-4-methoxy-6-(pyridin-3-ylmethoxy)pyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-[[6-chloro-6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-4-methoxy-6-(pyridin-3-ylmethoxy)pyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-[[6-chloro-6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-4-methoxy-6-(pyridin-3-ylmethoxy)pyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid is COc1nc(OCC2(OCCCN3CCOCC3)C=CC=C(c3ccccc3)C2(C)Cl)nc(OCc2cccnc2)c1CN1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[2-[[6-chloro-6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-4-methoxy-6-(pyridin-3-ylmethoxy)pyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NFHDDGIDQJFWAJ-GHQFWHQDSA-N. The full InChI is InChI=1S/C38H46ClN5O7/c1-37(39)31(29-11-4-3-5-12-29)13-6-15-38(37,51-21-9-17-43-19-22-48-23-20-43)27-50-36-41-33(47-2)30(25-44-18-8-14-32(44)35(45)46)34(42-36)49-26-28-10-7-16-40-24-28/h3-7,10-13,15-16,24,32H,8-9,14,17-23,25-27H2,1-2H3,(H,45,46)/t32-,37?,38?/m0/s1.
What are the key properties of (2S)-1-[[2-[[6-chloro-6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-4-methoxy-6-(pyridin-3-ylmethoxy)pyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[2-[[6-chloro-6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-4-methoxy-6-(pyridin-3-ylmethoxy)pyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 720.27 g/mol, XLogP of 5.02, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[[6-chloro-6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-4-methoxy-6-(pyridin-3-ylmethoxy)pyrimidin-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175457326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).