(2S,4S)-N-cyclopropyl-1-(isoquinoline-1-carbonyl)-4-phenoxypyrrolidine-2-carboxamide

C24H23N3O3 — CID 110198564

IUPAC(2S,4S)-N-cyclopropyl-1-(isoquinoline-1-carbonyl)-4-phenoxypyrrolidine-2-carboxamide
SMILESO=C(NC1CC1)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)c1nccc2ccccc12
InChIInChI=1S/C24H23N3O3/c28-23(26-17-10-11-17)21-14-19(30-18-7-2-1-3-8-18)15-27(21)24(29)22-20-9-5-4-6-16(20)12-13-25-22/h1-9,12-13,17,19,21H,10-11,14-15H2,(H,26,28)/t19-,21-/m0/s1
InChIKeyOTWHVMMTKITDBD-FPOVZHCZSA-N
MW401.47 g/mol
LogP3.18
Rot. Bonds5

About (2S,4S)-N-cyclopropyl-1-(isoquinoline-1-carbonyl)-4-phenoxypyrrolidine-2-carboxamide

(2S,4S)-N-cyclopropyl-1-(isoquinoline-1-carbonyl)-4-phenoxypyrrolidine-2-carboxamide (PubChem CID 110198564) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is (2S,4S)-N-cyclopropyl-1-(isoquinoline-1-carbonyl)-4-phenoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-cyclopropyl-1-(isoquinoline-1-carbonyl)-4-phenoxypyrrolidine-2-carboxamide
PubChem CID110198564
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name(2S,4S)-N-cyclopropyl-1-(isoquinoline-1-carbonyl)-4-phenoxypyrrolidine-2-carboxamide
SMILESO=C(NC1CC1)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)c1nccc2ccccc12
InChIInChI=1S/C24H23N3O3/c28-23(26-17-10-11-17)21-14-19(30-18-7-2-1-3-8-18)15-27(21)24(29)22-20-9-5-4-6-16(20)12-13-25-22/h1-9,12-13,17,19,21H,10-11,14-15H2,(H,26,28)/t19-,21-/m0/s1
InChIKeyOTWHVMMTKITDBD-FPOVZHCZSA-N
XLogP3.18
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-N-cyclopropyl-4-phenoxy-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide
CID 110198586
(2S,4S)-N-cyclopropyl-1-(2-phenoxyacetyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110199017
(2S,4S)-1-(2-cyclohexylacetyl)-N-cyclopropyl-4-phenoxypyrrolidine-2-carboxamide
CID 110198582
(2S,4S)-N-cyclopropyl-1-(2-phenylacetyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110199033
(2S,4S)-N-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]-4-phenoxypyrrolidine-2-carboxamide
CID 110198565
(2S,4S)-N-cyclopropyl-1-(furan-3-carbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110198976
(2S,4S)-N-cyclopropyl-4-phenoxy-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 110198593
(2S,4S)-1-(4-cyanobenzoyl)-N-cyclopropyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110198987
isoquinolin-1-yl-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121186611
[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-isoquinolin-1-ylmethanone
CID 110121460
(2S,4S)-N-methyl-1-(6-methylpyridine-3-carbonyl)-4-phenoxypyrrolidine-2-carboxamide
CID 110198263
(2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-phenoxypyrrolidine-2-carboxamide
CID 110198624

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-cyclopropyl-1-(isoquinoline-1-carbonyl)-4-phenoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-cyclopropyl-1-(isoquinoline-1-carbonyl)-4-phenoxypyrrolidine-2-carboxamide (CID 110198564) is (2S,4S)-N-cyclopropyl-1-(isoquinoline-1-carbonyl)-4-phenoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-cyclopropyl-1-(isoquinoline-1-carbonyl)-4-phenoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-cyclopropyl-1-(isoquinoline-1-carbonyl)-4-phenoxypyrrolidine-2-carboxamide is O=C(NC1CC1)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)c1nccc2ccccc12.
What is the InChIKey of (2S,4S)-N-cyclopropyl-1-(isoquinoline-1-carbonyl)-4-phenoxypyrrolidine-2-carboxamide?
The InChIKey is OTWHVMMTKITDBD-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H23N3O3/c28-23(26-17-10-11-17)21-14-19(30-18-7-2-1-3-8-18)15-27(21)24(29)22-20-9-5-4-6-16(20)12-13-25-22/h1-9,12-13,17,19,21H,10-11,14-15H2,(H,26,28)/t19-,21-/m0/s1.
What are the key properties of (2S,4S)-N-cyclopropyl-1-(isoquinoline-1-carbonyl)-4-phenoxypyrrolidine-2-carboxamide?
(2S,4S)-N-cyclopropyl-1-(isoquinoline-1-carbonyl)-4-phenoxypyrrolidine-2-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-cyclopropyl-1-(isoquinoline-1-carbonyl)-4-phenoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 110198564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).