2-cycloprop-2-en-1-ylethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[5H-1,4-benzodiazepine-3,1'-cyclopropane]-4-carboxylate

C28H30N4O3 — CID 129074169

IUPAC2-cycloprop-2-en-1-ylethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[5H-1,4-benzodiazepine-3,1'-cyclopropane]-4-carboxylate
SMILESNC1=Nc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2CN(C(=O)OCCC2C=C2)C12CC2
InChIInChI=1S/C28H30N4O3/c29-26-28(12-13-28)32(27(34)35-16-11-19-3-4-19)18-23-17-22(9-10-24(23)30-26)20-5-7-21(8-6-20)25(33)31-14-1-2-15-31/h3-10,17,19H,1-2,11-16,18H2,(H2,29,30)
InChIKeyREHYVJRCWRRYHU-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.64
Rot. Bonds5

About 2-cycloprop-2-en-1-ylethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[5H-1,4-benzodiazepine-3,1'-cyclopropane]-4-carboxylate

2-cycloprop-2-en-1-ylethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[5H-1,4-benzodiazepine-3,1'-cyclopropane]-4-carboxylate (PubChem CID 129074169) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-cycloprop-2-en-1-ylethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[5H-1,4-benzodiazepine-3,1'-cyclopropane]-4-carboxylate.

Molecular Properties

Compound Name2-cycloprop-2-en-1-ylethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[5H-1,4-benzodiazepine-3,1'-cyclopropane]-4-carboxylate
PubChem CID129074169
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name2-cycloprop-2-en-1-ylethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[5H-1,4-benzodiazepine-3,1'-cyclopropane]-4-carboxylate
SMILESNC1=Nc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2CN(C(=O)OCCC2C=C2)C12CC2
InChIInChI=1S/C28H30N4O3/c29-26-28(12-13-28)32(27(34)35-16-11-19-3-4-19)18-23-17-22(9-10-24(23)30-26)20-5-7-21(8-6-20)25(33)31-14-1-2-15-31/h3-10,17,19H,1-2,11-16,18H2,(H2,29,30)
InChIKeyREHYVJRCWRRYHU-UHFFFAOYSA-N
XLogP4.64
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3,5-dihydro-1,4-benzodiazepine-4-carboxylate;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[5H-1,4-benzodiazepine-3,1'-cyclopropane]-4-carboxylate;ethyl 2-(dimethylamino)-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 2-(2,2-dimethylhydrazinyl)-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate;ethyl 2-hydrazinyl-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate
CID 160582728
1-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[1,4-benzodiazepin-4-ium-3,1'-cyclopropane]-4-yl]ethanone
CID 163569527
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
2-amino-N-(3-hydroxy-2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 129058523
2-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 25221647
(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669539
2-chloro-5-[4-(piperidine-1-carbonyl)phenyl]benzoic acid
CID 53228855
azocan-1-yl-[4-(4-hydroxy-3-methoxyphenyl)phenyl]methanone
CID 118777173
N-(piperidin-4-ylmethyl)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
CID 164889315
2-chloro-4-[4-(piperidine-1-carbonyl)phenyl]benzoic acid
CID 53228856
prop-2-enyl 4-(4-phenylbenzoyl)piperazine-1-carboxylate
CID 108567747
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939

Frequently Asked Questions

What is the IUPAC name of 2-cycloprop-2-en-1-ylethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[5H-1,4-benzodiazepine-3,1'-cyclopropane]-4-carboxylate?
The IUPAC name of 2-cycloprop-2-en-1-ylethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[5H-1,4-benzodiazepine-3,1'-cyclopropane]-4-carboxylate (CID 129074169) is 2-cycloprop-2-en-1-ylethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[5H-1,4-benzodiazepine-3,1'-cyclopropane]-4-carboxylate.
What is the SMILES notation for 2-cycloprop-2-en-1-ylethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[5H-1,4-benzodiazepine-3,1'-cyclopropane]-4-carboxylate?
The canonical SMILES for 2-cycloprop-2-en-1-ylethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[5H-1,4-benzodiazepine-3,1'-cyclopropane]-4-carboxylate is NC1=Nc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2CN(C(=O)OCCC2C=C2)C12CC2.
What is the InChIKey of 2-cycloprop-2-en-1-ylethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[5H-1,4-benzodiazepine-3,1'-cyclopropane]-4-carboxylate?
The InChIKey is REHYVJRCWRRYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c29-26-28(12-13-28)32(27(34)35-16-11-19-3-4-19)18-23-17-22(9-10-24(23)30-26)20-5-7-21(8-6-20)25(33)31-14-1-2-15-31/h3-10,17,19H,1-2,11-16,18H2,(H2,29,30).
What are the key properties of 2-cycloprop-2-en-1-ylethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[5H-1,4-benzodiazepine-3,1'-cyclopropane]-4-carboxylate?
2-cycloprop-2-en-1-ylethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[5H-1,4-benzodiazepine-3,1'-cyclopropane]-4-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloprop-2-en-1-ylethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[5H-1,4-benzodiazepine-3,1'-cyclopropane]-4-carboxylate is sourced from PubChem (CID 129074169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).