tert-butyl 2-[[2-ethenyl-1-(indazole-1-carbonyl)cyclopropyl]carbamoyl]-4-phenanthridin-6-yloxypyrrolidine-1-carboxylate

C36H35N5O5 — CID 123832554

IUPACtert-butyl 2-[[2-ethenyl-1-(indazole-1-carbonyl)cyclopropyl]carbamoyl]-4-phenanthridin-6-yloxypyrrolidine-1-carboxylate
SMILESC=CC1CC1(NC(=O)C1CC(Oc2nc3ccccc3c3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)n1ncc2ccccc21
InChIInChI=1S/C36H35N5O5/c1-5-23-19-36(23,33(43)41-29-17-11-6-12-22(29)20-37-41)39-31(42)30-18-24(21-40(30)34(44)46-35(2,3)4)45-32-27-15-8-7-13-25(27)26-14-9-10-16-28(26)38-32/h5-17,20,23-24,30H,1,18-19,21H2,2-4H3,(H,39,42)
InChIKeyJXWSIEBFBVBBDF-UHFFFAOYSA-N
MW617.71 g/mol
LogP5.90
Rot. Bonds6

About tert-butyl 2-[[2-ethenyl-1-(indazole-1-carbonyl)cyclopropyl]carbamoyl]-4-phenanthridin-6-yloxypyrrolidine-1-carboxylate

tert-butyl 2-[[2-ethenyl-1-(indazole-1-carbonyl)cyclopropyl]carbamoyl]-4-phenanthridin-6-yloxypyrrolidine-1-carboxylate (PubChem CID 123832554) has the molecular formula C36H35N5O5 and a molecular weight of 617.71 g/mol. Its IUPAC name is tert-butyl 2-[[2-ethenyl-1-(indazole-1-carbonyl)cyclopropyl]carbamoyl]-4-phenanthridin-6-yloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-ethenyl-1-(indazole-1-carbonyl)cyclopropyl]carbamoyl]-4-phenanthridin-6-yloxypyrrolidine-1-carboxylate
PubChem CID123832554
Molecular FormulaC36H35N5O5
Molecular Weight617.71 g/mol
Exact Mass617.26
IUPAC Nametert-butyl 2-[[2-ethenyl-1-(indazole-1-carbonyl)cyclopropyl]carbamoyl]-4-phenanthridin-6-yloxypyrrolidine-1-carboxylate
SMILESC=CC1CC1(NC(=O)C1CC(Oc2nc3ccccc3c3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)n1ncc2ccccc21
InChIInChI=1S/C36H35N5O5/c1-5-23-19-36(23,33(43)41-29-17-11-6-12-22(29)20-37-41)39-31(42)30-18-24(21-40(30)34(44)46-35(2,3)4)45-32-27-15-8-7-13-25(27)26-14-9-10-16-28(26)38-32/h5-17,20,23-24,30H,1,18-19,21H2,2-4H3,(H,39,42)
InChIKeyJXWSIEBFBVBBDF-UHFFFAOYSA-N
XLogP5.90
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid
CID 67296724
tert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 163935025
tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-(4-methoxyphenyl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate
CID 23595730
tert-butyl (4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163465865
tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 23595741
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate
CID 59408866
tert-butyl 4-(5-chloroisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23595736
(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)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58593867
tert-butyl (2S)-2-[[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl]carbamoyl]-4-quinolin-4-yloxypyrrolidine-1-carboxylate
CID 59084480
cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 59974154
tert-butyl 2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 90117987

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-ethenyl-1-(indazole-1-carbonyl)cyclopropyl]carbamoyl]-4-phenanthridin-6-yloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-ethenyl-1-(indazole-1-carbonyl)cyclopropyl]carbamoyl]-4-phenanthridin-6-yloxypyrrolidine-1-carboxylate (CID 123832554) is tert-butyl 2-[[2-ethenyl-1-(indazole-1-carbonyl)cyclopropyl]carbamoyl]-4-phenanthridin-6-yloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-ethenyl-1-(indazole-1-carbonyl)cyclopropyl]carbamoyl]-4-phenanthridin-6-yloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-ethenyl-1-(indazole-1-carbonyl)cyclopropyl]carbamoyl]-4-phenanthridin-6-yloxypyrrolidine-1-carboxylate is C=CC1CC1(NC(=O)C1CC(Oc2nc3ccccc3c3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)n1ncc2ccccc21.
What is the InChIKey of tert-butyl 2-[[2-ethenyl-1-(indazole-1-carbonyl)cyclopropyl]carbamoyl]-4-phenanthridin-6-yloxypyrrolidine-1-carboxylate?
The InChIKey is JXWSIEBFBVBBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O5/c1-5-23-19-36(23,33(43)41-29-17-11-6-12-22(29)20-37-41)39-31(42)30-18-24(21-40(30)34(44)46-35(2,3)4)45-32-27-15-8-7-13-25(27)26-14-9-10-16-28(26)38-32/h5-17,20,23-24,30H,1,18-19,21H2,2-4H3,(H,39,42).
What are the key properties of tert-butyl 2-[[2-ethenyl-1-(indazole-1-carbonyl)cyclopropyl]carbamoyl]-4-phenanthridin-6-yloxypyrrolidine-1-carboxylate?
tert-butyl 2-[[2-ethenyl-1-(indazole-1-carbonyl)cyclopropyl]carbamoyl]-4-phenanthridin-6-yloxypyrrolidine-1-carboxylate has a molecular weight of 617.71 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-ethenyl-1-(indazole-1-carbonyl)cyclopropyl]carbamoyl]-4-phenanthridin-6-yloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 123832554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).