2-amino-8-(2-ethyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C28H34N4O2 — CID 138463984

IUPAC2-amino-8-(2-ethyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(c3)CCN(CC)C4=O)cc2N=C(N)C1
InChIInChI=1S/C28H34N4O2/c1-4-12-32(13-5-2)27(33)23-16-22-8-7-20(17-25(22)30-26(29)18-23)19-9-10-24-21(15-19)11-14-31(6-3)28(24)34/h7-10,15-17H,4-6,11-14,18H2,1-3H3,(H2,29,30)
InChIKeyWLYGDAHOYQURKC-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.80
Rot. Bonds7

About 2-amino-8-(2-ethyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-8-(2-ethyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138463984) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-amino-8-(2-ethyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-(2-ethyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138463984
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name2-amino-8-(2-ethyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(c3)CCN(CC)C4=O)cc2N=C(N)C1
InChIInChI=1S/C28H34N4O2/c1-4-12-32(13-5-2)27(33)23-16-22-8-7-20(17-25(22)30-26(29)18-23)19-9-10-24-21(15-19)11-14-31(6-3)28(24)34/h7-10,15-17H,4-6,11-14,18H2,1-3H3,(H2,29,30)
InChIKeyWLYGDAHOYQURKC-UHFFFAOYSA-N
XLogP4.80
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(2-ethyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-(2-ethyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138463984) is 2-amino-8-(2-ethyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-(2-ethyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-(2-ethyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(c3)CCN(CC)C4=O)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-(2-ethyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is WLYGDAHOYQURKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-4-12-32(13-5-2)27(33)23-16-22-8-7-20(17-25(22)30-26(29)18-23)19-9-10-24-21(15-19)11-14-31(6-3)28(24)34/h7-10,15-17H,4-6,11-14,18H2,1-3H3,(H2,29,30).
What are the key properties of 2-amino-8-(2-ethyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-(2-ethyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 458.61 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(2-ethyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138463984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).