(2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

C28H29N3O3 — CID 59990395

IUPAC(2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(C)ccc23)CN1)C(C)=O
InChIInChI=1S/C28H29N3O3/c1-4-20-15-28(20,18(3)32)31-27(33)25-13-21(16-29-25)34-26-14-23(19-8-6-5-7-9-19)30-24-12-17(2)10-11-22(24)26/h4-12,14,20-21,25,29H,1,13,15-16H2,2-3H3,(H,31,33)/t20?,21-,25+,28+/m1/s1
InChIKeyBXBYGOWDMOADMJ-UCPXNACTSA-N
MW455.56 g/mol
LogP3.97
Rot. Bonds7

About (2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 59990395) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
PubChem CID59990395
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name(2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(C)ccc23)CN1)C(C)=O
InChIInChI=1S/C28H29N3O3/c1-4-20-15-28(20,18(3)32)31-27(33)25-13-21(16-29-25)34-26-14-23(19-8-6-5-7-9-19)30-24-12-17(2)10-11-22(24)26/h4-12,14,20-21,25,29H,1,13,15-16H2,2-3H3,(H,31,33)/t20?,21-,25+,28+/m1/s1
InChIKeyBXBYGOWDMOADMJ-UCPXNACTSA-N
XLogP3.97
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxy-N-[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
CID 59044915
(2S,4R)-N-[(1R,2R)-2-ethenyl-1-(1-ethoxyethenyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 70318122
(4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59991069
4-[(1S,3S)-3-[[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]cyclopentyl]oxy-7-methylquinoline-2-carboxylic acid
CID 59044922
9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid
CID 59493621
9-[N-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid
CID 67541809
cis-methyl (1R,2R)-1-[[(2S)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 59963749
(1R)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 59412431
tert-butyl (2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-amino-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate
CID 58680694
trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 58798762
CID 59550309
CID 59550309
1-[[(1R,4S)-2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 89374231

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 59990395) is (2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(C)ccc23)CN1)C(C)=O.
What is the InChIKey of (2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The InChIKey is BXBYGOWDMOADMJ-UCPXNACTSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-4-20-15-28(20,18(3)32)31-27(33)25-13-21(16-29-25)34-26-14-23(19-8-6-5-7-9-19)30-24-12-17(2)10-11-22(24)26/h4-12,14,20-21,25,29H,1,13,15-16H2,2-3H3,(H,31,33)/t20?,21-,25+,28+/m1/s1.
What are the key properties of (2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
(2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 59990395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).