N-[(1S)-1-[3-[(4-cyanophenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]-1-(2-oxo-3H-1,3-benzoxazol-5-yl)cyclopropane-1-carboxamide

C31H30N4O4 — CID 56643778

IUPACN-[(1S)-1-[3-[(4-cyanophenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]-1-(2-oxo-3H-1,3-benzoxazol-5-yl)cyclopropane-1-carboxamide
SMILESN#Cc1ccc(COc2cccc([C@@H](CN3CCCC3)NC(=O)C3(c4ccc5oc(=O)[nH]c5c4)CC3)c2)cc1
InChIInChI=1S/C31H30N4O4/c32-18-21-6-8-22(9-7-21)20-38-25-5-3-4-23(16-25)27(19-35-14-1-2-15-35)33-29(36)31(12-13-31)24-10-11-28-26(17-24)34-30(37)39-28/h3-11,16-17,27H,1-2,12-15,19-20H2,(H,33,36)(H,34,37)/t27-/m1/s1
InChIKeyCZZAGBJZFPKLGW-HHHXNRCGSA-N
MW522.61 g/mol
LogP4.56
Rot. Bonds9

About N-[(1S)-1-[3-[(4-cyanophenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]-1-(2-oxo-3H-1,3-benzoxazol-5-yl)cyclopropane-1-carboxamide

N-[(1S)-1-[3-[(4-cyanophenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]-1-(2-oxo-3H-1,3-benzoxazol-5-yl)cyclopropane-1-carboxamide (PubChem CID 56643778) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is N-[(1S)-1-[3-[(4-cyanophenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]-1-(2-oxo-3H-1,3-benzoxazol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[(4-cyanophenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]-1-(2-oxo-3H-1,3-benzoxazol-5-yl)cyclopropane-1-carboxamide
PubChem CID56643778
Molecular FormulaC31H30N4O4
Molecular Weight522.61 g/mol
Exact Mass522.23
IUPAC NameN-[(1S)-1-[3-[(4-cyanophenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]-1-(2-oxo-3H-1,3-benzoxazol-5-yl)cyclopropane-1-carboxamide
SMILESN#Cc1ccc(COc2cccc([C@@H](CN3CCCC3)NC(=O)C3(c4ccc5oc(=O)[nH]c5c4)CC3)c2)cc1
InChIInChI=1S/C31H30N4O4/c32-18-21-6-8-22(9-7-21)20-38-25-5-3-4-23(16-25)27(19-35-14-1-2-15-35)33-29(36)31(12-13-31)24-10-11-28-26(17-24)34-30(37)39-28/h3-11,16-17,27H,1-2,12-15,19-20H2,(H,33,36)(H,34,37)/t27-/m1/s1
InChIKeyCZZAGBJZFPKLGW-HHHXNRCGSA-N
XLogP4.56
TPSA111.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[(4-cyanophenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]-1-(2-oxo-3H-1,3-benzoxazol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[3-[(4-cyanophenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]-1-(2-oxo-3H-1,3-benzoxazol-5-yl)cyclopropane-1-carboxamide (CID 56643778) is N-[(1S)-1-[3-[(4-cyanophenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]-1-(2-oxo-3H-1,3-benzoxazol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-[(4-cyanophenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]-1-(2-oxo-3H-1,3-benzoxazol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-[(4-cyanophenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]-1-(2-oxo-3H-1,3-benzoxazol-5-yl)cyclopropane-1-carboxamide is N#Cc1ccc(COc2cccc([C@@H](CN3CCCC3)NC(=O)C3(c4ccc5oc(=O)[nH]c5c4)CC3)c2)cc1.
What is the InChIKey of N-[(1S)-1-[3-[(4-cyanophenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]-1-(2-oxo-3H-1,3-benzoxazol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is CZZAGBJZFPKLGW-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H30N4O4/c32-18-21-6-8-22(9-7-21)20-38-25-5-3-4-23(16-25)27(19-35-14-1-2-15-35)33-29(36)31(12-13-31)24-10-11-28-26(17-24)34-30(37)39-28/h3-11,16-17,27H,1-2,12-15,19-20H2,(H,33,36)(H,34,37)/t27-/m1/s1.
What are the key properties of N-[(1S)-1-[3-[(4-cyanophenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]-1-(2-oxo-3H-1,3-benzoxazol-5-yl)cyclopropane-1-carboxamide?
N-[(1S)-1-[3-[(4-cyanophenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]-1-(2-oxo-3H-1,3-benzoxazol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[(4-cyanophenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]-1-(2-oxo-3H-1,3-benzoxazol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 56643778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).