2-amino-N-(3-hydroxy-2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide

C26H30N4O3 — CID 129058523

IUPAC2-amino-N-(3-hydroxy-2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
SMILESCC(CO)CNC(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1
InChIInChI=1S/C26H30N4O3/c1-17(16-31)15-28-25(32)22-12-21-9-8-20(13-23(21)29-24(27)14-22)18-4-6-19(7-5-18)26(33)30-10-2-3-11-30/h4-9,12-13,17,31H,2-3,10-11,14-16H2,1H3,(H2,27,29)(H,28,32)
InChIKeyTYJGNRULHHDAEM-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.11
Rot. Bonds6

About 2-amino-N-(3-hydroxy-2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide

2-amino-N-(3-hydroxy-2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide (PubChem CID 129058523) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-amino-N-(3-hydroxy-2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(3-hydroxy-2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
PubChem CID129058523
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name2-amino-N-(3-hydroxy-2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
SMILESCC(CO)CNC(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1
InChIInChI=1S/C26H30N4O3/c1-17(16-31)15-28-25(32)22-12-21-9-8-20(13-23(21)29-24(27)14-22)18-4-6-19(7-5-18)26(33)30-10-2-3-11-30/h4-9,12-13,17,31H,2-3,10-11,14-16H2,1H3,(H2,27,29)(H,28,32)
InChIKeyTYJGNRULHHDAEM-UHFFFAOYSA-N
XLogP3.11
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 51033411
2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 51033965
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
2-(aminodiazenyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carbohydrazide
CID 129058550
2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide
CID 51034409
ethyl 2-amino-7-(pyridin-2-ylmethoxy)-3H-1-benzazepine-4-carboxylate;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate
CID 157282870
[4-[(2-amino-2-oxoethyl)-propylcarbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]-tert-butylcarbamic acid
CID 67087694
2-(aminodiazenyl)-N-(3-nitrosopropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 129058540
2-amino-8-[4-(3-hydroxy-4-phenylpyrrolidine-1-carbonyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 146531171
[4-[2-amino-4-[(dipropylamino)methyl]-3H-1-benzazepin-8-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 137392569
2-amino-8-[4-[(3S)-3-phenylpiperazine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 146531120
1-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]spiro[1,4-benzodiazepin-4-ium-3,1'-cyclopropane]-4-yl]ethanone
CID 163569527

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-hydroxy-2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-N-(3-hydroxy-2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide (CID 129058523) is 2-amino-N-(3-hydroxy-2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-N-(3-hydroxy-2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-N-(3-hydroxy-2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide is CC(CO)CNC(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-N-(3-hydroxy-2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide?
The InChIKey is TYJGNRULHHDAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-17(16-31)15-28-25(32)22-12-21-9-8-20(13-23(21)29-24(27)14-22)18-4-6-19(7-5-18)26(33)30-10-2-3-11-30/h4-9,12-13,17,31H,2-3,10-11,14-16H2,1H3,(H2,27,29)(H,28,32).
What are the key properties of 2-amino-N-(3-hydroxy-2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide?
2-amino-N-(3-hydroxy-2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-hydroxy-2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 129058523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).