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

C26H30N4O2 — CID 138463931

IUPAC2-amino-8-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(c3)CCNC4=O)cc2N=C(N)C1
InChIInChI=1S/C26H30N4O2/c1-3-11-30(12-4-2)26(32)21-14-20-6-5-18(15-23(20)29-24(27)16-21)17-7-8-22-19(13-17)9-10-28-25(22)31/h5-8,13-15H,3-4,9-12,16H2,1-2H3,(H2,27,29)(H,28,31)
InChIKeyQBMNNIIOXBTQKY-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.06
Rot. Bonds6

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

2-amino-8-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138463931) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-amino-8-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138463931
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name2-amino-8-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(c3)CCNC4=O)cc2N=C(N)C1
InChIInChI=1S/C26H30N4O2/c1-3-11-30(12-4-2)26(32)21-14-20-6-5-18(15-23(20)29-24(27)16-21)17-7-8-22-19(13-17)9-10-28-25(22)31/h5-8,13-15H,3-4,9-12,16H2,1-2H3,(H2,27,29)(H,28,31)
InChIKeyQBMNNIIOXBTQKY-UHFFFAOYSA-N
XLogP4.06
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138463931) is 2-amino-8-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(c3)CCNC4=O)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is QBMNNIIOXBTQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-3-11-30(12-4-2)26(32)21-14-20-6-5-18(15-23(20)29-24(27)16-21)17-7-8-22-19(13-17)9-10-28-25(22)31/h5-8,13-15H,3-4,9-12,16H2,1-2H3,(H2,27,29)(H,28,31).
What are the key properties of 2-amino-8-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 430.55 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138463931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).