N-[(3R,5S)-5-(3-cyclohexylprop-2-ynoxymethyl)-1-propan-2-ylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

C24H35N3O3 — CID 130386467

IUPACN-[(3R,5S)-5-(3-cyclohexylprop-2-ynoxymethyl)-1-propan-2-ylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESCC(C)N1C[C@H](NC(=O)c2cc(C3CC3)on2)C[C@H]1COCC#CC1CCCCC1
InChIInChI=1S/C24H35N3O3/c1-17(2)27-15-20(25-24(28)22-14-23(30-26-22)19-10-11-19)13-21(27)16-29-12-6-9-18-7-4-3-5-8-18/h14,17-21H,3-5,7-8,10-13,15-16H2,1-2H3,(H,25,28)/t20-,21+/m1/s1
InChIKeyDQONRYPNIBPPCR-RTWAWAEBSA-N
MW413.56 g/mol
LogP3.73
Rot. Bonds7

About N-[(3R,5S)-5-(3-cyclohexylprop-2-ynoxymethyl)-1-propan-2-ylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

N-[(3R,5S)-5-(3-cyclohexylprop-2-ynoxymethyl)-1-propan-2-ylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (PubChem CID 130386467) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[(3R,5S)-5-(3-cyclohexylprop-2-ynoxymethyl)-1-propan-2-ylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-(3-cyclohexylprop-2-ynoxymethyl)-1-propan-2-ylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
PubChem CID130386467
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC NameN-[(3R,5S)-5-(3-cyclohexylprop-2-ynoxymethyl)-1-propan-2-ylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESCC(C)N1C[C@H](NC(=O)c2cc(C3CC3)on2)C[C@H]1COCC#CC1CCCCC1
InChIInChI=1S/C24H35N3O3/c1-17(2)27-15-20(25-24(28)22-14-23(30-26-22)19-10-11-19)13-21(27)16-29-12-6-9-18-7-4-3-5-8-18/h14,17-21H,3-5,7-8,10-13,15-16H2,1-2H3,(H,25,28)/t20-,21+/m1/s1
InChIKeyDQONRYPNIBPPCR-RTWAWAEBSA-N
XLogP3.73
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-(3-cyclohexylprop-2-ynoxymethyl)-1-propan-2-ylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3R,5S)-5-(3-cyclohexylprop-2-ynoxymethyl)-1-propan-2-ylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (CID 130386467) is N-[(3R,5S)-5-(3-cyclohexylprop-2-ynoxymethyl)-1-propan-2-ylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3R,5S)-5-(3-cyclohexylprop-2-ynoxymethyl)-1-propan-2-ylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3R,5S)-5-(3-cyclohexylprop-2-ynoxymethyl)-1-propan-2-ylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is CC(C)N1C[C@H](NC(=O)c2cc(C3CC3)on2)C[C@H]1COCC#CC1CCCCC1.
What is the InChIKey of N-[(3R,5S)-5-(3-cyclohexylprop-2-ynoxymethyl)-1-propan-2-ylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The InChIKey is DQONRYPNIBPPCR-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-17(2)27-15-20(25-24(28)22-14-23(30-26-22)19-10-11-19)13-21(27)16-29-12-6-9-18-7-4-3-5-8-18/h14,17-21H,3-5,7-8,10-13,15-16H2,1-2H3,(H,25,28)/t20-,21+/m1/s1.
What are the key properties of N-[(3R,5S)-5-(3-cyclohexylprop-2-ynoxymethyl)-1-propan-2-ylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
N-[(3R,5S)-5-(3-cyclohexylprop-2-ynoxymethyl)-1-propan-2-ylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide has a molecular weight of 413.56 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-(3-cyclohexylprop-2-ynoxymethyl)-1-propan-2-ylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 130386467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).