N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-5-carboxamide

C26H29N3O4 — CID 118473375

IUPACN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccno1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C26H29N3O4/c1-18(28-26(30)25-12-14-27-33-25)20-4-8-23(9-5-20)32-24-13-15-29(16-24)21-6-10-22(11-7-21)31-17-19-2-3-19/h4-12,14,18-19,24H,2-3,13,15-17H2,1H3,(H,28,30)/t18-,24+/m0/s1
InChIKeyCWLCOJMMZVDONE-MHECFPHRSA-N
MW447.54 g/mol
LogP4.61
Rot. Bonds9

About N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-5-carboxamide

N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-5-carboxamide (PubChem CID 118473375) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-5-carboxamide
PubChem CID118473375
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccno1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C26H29N3O4/c1-18(28-26(30)25-12-14-27-33-25)20-4-8-23(9-5-20)32-24-13-15-29(16-24)21-6-10-22(11-7-21)31-17-19-2-3-19/h4-12,14,18-19,24H,2-3,13,15-17H2,1H3,(H,28,30)/t18-,24+/m0/s1
InChIKeyCWLCOJMMZVDONE-MHECFPHRSA-N
XLogP4.61
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-5-carboxamide (CID 118473375) is N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-5-carboxamide is C[C@H](NC(=O)c1ccno1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-5-carboxamide?
The InChIKey is CWLCOJMMZVDONE-MHECFPHRSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-18(28-26(30)25-12-14-27-33-25)20-4-8-23(9-5-20)32-24-13-15-29(16-24)21-6-10-22(11-7-21)31-17-19-2-3-19/h4-12,14,18-19,24H,2-3,13,15-17H2,1H3,(H,28,30)/t18-,24+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-5-carboxamide?
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-5-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 118473375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).