2-[4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-7-yl]oxyacetic acid

C31H32N4O5 — CID 122424498

IUPAC2-[4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-7-yl]oxyacetic acid
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(-c3ccccc3)ncc3cc(OCC(=O)O)ccc23)[C@H](c2ccccc2)C1
InChIInChI=1S/C31H32N4O5/c1-39-15-14-35-18-26(21-8-4-2-5-9-21)27(19-35)33-31(38)34-30-25-13-12-24(40-20-28(36)37)16-23(25)17-32-29(30)22-10-6-3-7-11-22/h2-13,16-17,26-27H,14-15,18-20H2,1H3,(H,36,37)(H2,33,34,38)/t26-,27+/m0/s1
InChIKeyOPCQGQQWMVWPAR-RRPNLBNLSA-N
MW540.62 g/mol
LogP4.60
Rot. Bonds10

About 2-[4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-7-yl]oxyacetic acid

2-[4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-7-yl]oxyacetic acid (PubChem CID 122424498) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2-[4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-7-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-7-yl]oxyacetic acid
PubChem CID122424498
Molecular FormulaC31H32N4O5
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Name2-[4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-7-yl]oxyacetic acid
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(-c3ccccc3)ncc3cc(OCC(=O)O)ccc23)[C@H](c2ccccc2)C1
InChIInChI=1S/C31H32N4O5/c1-39-15-14-35-18-26(21-8-4-2-5-9-21)27(19-35)33-31(38)34-30-25-13-12-24(40-20-28(36)37)16-23(25)17-32-29(30)22-10-6-3-7-11-22/h2-13,16-17,26-27H,14-15,18-20H2,1H3,(H,36,37)(H2,33,34,38)/t26-,27+/m0/s1
InChIKeyOPCQGQQWMVWPAR-RRPNLBNLSA-N
XLogP4.60
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[7-fluoro-4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-1-yl]-methylamino]acetate
CID 122424570
1-[1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenylimidazo[1,2-a]pyrazin-3-yl)urea
CID 122602347
1-(1-ethyl-3-phenylpyrazol-5-yl)-3-[(3S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 71041379
N-[6-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-phenylquinolin-7-yl]acetamide
CID 122424687
1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 71471487
1-(8-chloro-2-phenylimidazo[1,2-a]pyridin-3-yl)-3-[1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 122602352
1-(8-chloro-2-phenylimidazo[1,2-a]pyridin-3-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 74767463
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(5-methyl-2-phenylpyrazol-3-yl)urea
CID 118128560
1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea
CID 122424601
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(8-methoxy-2-methylquinolin-3-yl)urea
CID 122424649
1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea
CID 118128880
[(3S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 144628967

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-7-yl]oxyacetic acid?
The IUPAC name of 2-[4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-7-yl]oxyacetic acid (CID 122424498) is 2-[4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-7-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-7-yl]oxyacetic acid?
The canonical SMILES for 2-[4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-7-yl]oxyacetic acid is COCCN1C[C@@H](NC(=O)Nc2c(-c3ccccc3)ncc3cc(OCC(=O)O)ccc23)[C@H](c2ccccc2)C1.
What is the InChIKey of 2-[4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-7-yl]oxyacetic acid?
The InChIKey is OPCQGQQWMVWPAR-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-39-15-14-35-18-26(21-8-4-2-5-9-21)27(19-35)33-31(38)34-30-25-13-12-24(40-20-28(36)37)16-23(25)17-32-29(30)22-10-6-3-7-11-22/h2-13,16-17,26-27H,14-15,18-20H2,1H3,(H,36,37)(H2,33,34,38)/t26-,27+/m0/s1.
What are the key properties of 2-[4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-7-yl]oxyacetic acid?
2-[4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-7-yl]oxyacetic acid has a molecular weight of 540.62 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-7-yl]oxyacetic acid is sourced from PubChem (CID 122424498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).