2-amino-8-[1-[3-(aminomethyl)azetidin-1-yl]sulfonylpyrazol-4-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide

C23H31N7O4S — CID 163402968

IUPAC2-amino-8-[1-[3-(aminomethyl)azetidin-1-yl]sulfonylpyrazol-4-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(OCC)C(=O)C1=Cc2ccc(-c3cnn(S(=O)(=O)N4CC(CN)C4)c3)cc2N=C(N)C1
InChIInChI=1S/C23H31N7O4S/c1-3-7-29(34-4-2)23(31)19-8-18-6-5-17(9-21(18)27-22(25)10-19)20-12-26-30(15-20)35(32,33)28-13-16(11-24)14-28/h5-6,8-9,12,15-16H,3-4,7,10-11,13-14,24H2,1-2H3,(H2,25,27)
InChIKeyKTFPVJOXPHJDBP-UHFFFAOYSA-N
MW501.61 g/mol
LogP1.50
Rot. Bonds9

About 2-amino-8-[1-[3-(aminomethyl)azetidin-1-yl]sulfonylpyrazol-4-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[1-[3-(aminomethyl)azetidin-1-yl]sulfonylpyrazol-4-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 163402968) has the molecular formula C23H31N7O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-amino-8-[1-[3-(aminomethyl)azetidin-1-yl]sulfonylpyrazol-4-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[1-[3-(aminomethyl)azetidin-1-yl]sulfonylpyrazol-4-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide
PubChem CID163402968
Molecular FormulaC23H31N7O4S
Molecular Weight501.61 g/mol
Exact Mass501.22
IUPAC Name2-amino-8-[1-[3-(aminomethyl)azetidin-1-yl]sulfonylpyrazol-4-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(OCC)C(=O)C1=Cc2ccc(-c3cnn(S(=O)(=O)N4CC(CN)C4)c3)cc2N=C(N)C1
InChIInChI=1S/C23H31N7O4S/c1-3-7-29(34-4-2)23(31)19-8-18-6-5-17(9-21(18)27-22(25)10-19)20-12-26-30(15-20)35(32,33)28-13-16(11-24)14-28/h5-6,8-9,12,15-16H,3-4,7,10-11,13-14,24H2,1-2H3,(H2,25,27)
InChIKeyKTFPVJOXPHJDBP-UHFFFAOYSA-N
XLogP1.50
TPSA149.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-8-[3-[3-(aminomethyl)azetidin-1-yl]sulfonylphenyl]-N-(2-hydroxyethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide
CID 163403073
2-amino-8-[4-(aminomethyl)piperidin-1-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide
CID 163402701
2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide
CID 167106987
methyl 4-[[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]sulfonyl]benzoate
CID 169137471
2-amino-4-[2-aminoethoxy(propyl)carbamoyl]-3H-1-benzazepine-8-sulfonic acid
CID 169137476
2-amino-8-[3-(3-hydroxyazetidin-1-yl)sulfonylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 121429538
2-amino-8-(4-formylphenyl)-N-phenylmethoxy-N-propyl-3H-1-benzazepine-4-carboxamide
CID 131969032
2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 137426845
2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
5-amino-N-ethoxy-2-methyl-N-propyl-6H-pyrazolo[4,3-b]azepine-7-carboxamide;ethane
CID 162731249
2-amino-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138463851
4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 167111272

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[1-[3-(aminomethyl)azetidin-1-yl]sulfonylpyrazol-4-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[1-[3-(aminomethyl)azetidin-1-yl]sulfonylpyrazol-4-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide (CID 163402968) is 2-amino-8-[1-[3-(aminomethyl)azetidin-1-yl]sulfonylpyrazol-4-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[1-[3-(aminomethyl)azetidin-1-yl]sulfonylpyrazol-4-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[1-[3-(aminomethyl)azetidin-1-yl]sulfonylpyrazol-4-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide is CCCN(OCC)C(=O)C1=Cc2ccc(-c3cnn(S(=O)(=O)N4CC(CN)C4)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[1-[3-(aminomethyl)azetidin-1-yl]sulfonylpyrazol-4-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is KTFPVJOXPHJDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O4S/c1-3-7-29(34-4-2)23(31)19-8-18-6-5-17(9-21(18)27-22(25)10-19)20-12-26-30(15-20)35(32,33)28-13-16(11-24)14-28/h5-6,8-9,12,15-16H,3-4,7,10-11,13-14,24H2,1-2H3,(H2,25,27).
What are the key properties of 2-amino-8-[1-[3-(aminomethyl)azetidin-1-yl]sulfonylpyrazol-4-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-[1-[3-(aminomethyl)azetidin-1-yl]sulfonylpyrazol-4-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[1-[3-(aminomethyl)azetidin-1-yl]sulfonylpyrazol-4-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 163402968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).