1-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[1,4-benzodiazepin-4-ium-3,1'-cyclopropane]-4-yl]ethanone

C24H25N4O2+ — CID 163569527

IUPAC1-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[1,4-benzodiazepin-4-ium-3,1'-cyclopropane]-4-yl]ethanone
SMILESCC(=O)[N+]1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C12CC2
InChIInChI=1S/C24H24N4O2/c1-16(29)28-15-20-9-8-19(14-21(20)26-23(25)24(28)10-11-24)17-4-6-18(7-5-17)22(30)27-12-2-3-13-27/h4-9,14-15,25H,2-3,10-13H2,1H3/p+1
InChIKeySCTCXSSXQQJUDW-UHFFFAOYSA-O
MW401.49 g/mol
LogP3.10
Rot. Bonds2

About 1-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[1,4-benzodiazepin-4-ium-3,1'-cyclopropane]-4-yl]ethanone

1-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[1,4-benzodiazepin-4-ium-3,1'-cyclopropane]-4-yl]ethanone (PubChem CID 163569527) has the molecular formula C24H25N4O2+ and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[1,4-benzodiazepin-4-ium-3,1'-cyclopropane]-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[1,4-benzodiazepin-4-ium-3,1'-cyclopropane]-4-yl]ethanone
PubChem CID163569527
Molecular FormulaC24H25N4O2+
Molecular Weight401.49 g/mol
Exact Mass401.20
IUPAC Name1-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[1,4-benzodiazepin-4-ium-3,1'-cyclopropane]-4-yl]ethanone
SMILESCC(=O)[N+]1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C12CC2
InChIInChI=1S/C24H24N4O2/c1-16(29)28-15-20-9-8-19(14-21(20)26-23(25)24(28)10-11-24)17-4-6-18(7-5-17)22(30)27-12-2-3-13-27/h4-9,14-15,25H,2-3,10-13H2,1H3/p+1
InChIKeySCTCXSSXQQJUDW-UHFFFAOYSA-O
XLogP3.10
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(3-hydroxy-2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 129058523
2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 51033411
(4-aminophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283849
2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 51033965
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
2-(aminodiazenyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carbohydrazide
CID 129058550
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
[4-[(2-amino-2-oxoethyl)-propylcarbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]-tert-butylcarbamic acid
CID 67087694
[4-[2-amino-4-[(dipropylamino)methyl]-3H-1-benzazepin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 137392569
2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 161321208
(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669539
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[1,4-benzodiazepin-4-ium-3,1'-cyclopropane]-4-yl]ethanone?
The IUPAC name of 1-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[1,4-benzodiazepin-4-ium-3,1'-cyclopropane]-4-yl]ethanone (CID 163569527) is 1-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[1,4-benzodiazepin-4-ium-3,1'-cyclopropane]-4-yl]ethanone.
What is the SMILES notation for 1-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[1,4-benzodiazepin-4-ium-3,1'-cyclopropane]-4-yl]ethanone?
The canonical SMILES for 1-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[1,4-benzodiazepin-4-ium-3,1'-cyclopropane]-4-yl]ethanone is CC(=O)[N+]1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C12CC2.
What is the InChIKey of 1-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[1,4-benzodiazepin-4-ium-3,1'-cyclopropane]-4-yl]ethanone?
The InChIKey is SCTCXSSXQQJUDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24N4O2/c1-16(29)28-15-20-9-8-19(14-21(20)26-23(25)24(28)10-11-24)17-4-6-18(7-5-17)22(30)27-12-2-3-13-27/h4-9,14-15,25H,2-3,10-13H2,1H3/p+1.
What are the key properties of 1-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[1,4-benzodiazepin-4-ium-3,1'-cyclopropane]-4-yl]ethanone?
1-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[1,4-benzodiazepin-4-ium-3,1'-cyclopropane]-4-yl]ethanone has a molecular weight of 401.49 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[1,4-benzodiazepin-4-ium-3,1'-cyclopropane]-4-yl]ethanone is sourced from PubChem (CID 163569527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).