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

C30H30N6O2 — CID 138656414

IUPAC2-amino-8-(1-oxo-2-pyrimidin-2-ylisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(-c5ncccn5)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C30H30N6O2/c1-3-13-35(14-4-2)28(37)24-17-23-7-6-21(18-26(23)34-27(31)19-24)20-8-9-25-22(16-20)10-15-36(29(25)38)30-32-11-5-12-33-30/h5-12,15-18H,3-4,13-14,19H2,1-2H3,(H2,31,34)
InChIKeyDJYREJDUNCQZQI-UHFFFAOYSA-N
MW506.61 g/mol
LogP4.87
Rot. Bonds7

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

2-amino-8-(1-oxo-2-pyrimidin-2-ylisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138656414) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-amino-8-(1-oxo-2-pyrimidin-2-ylisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-(1-oxo-2-pyrimidin-2-ylisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138656414
Molecular FormulaC30H30N6O2
Molecular Weight506.61 g/mol
Exact Mass506.24
IUPAC Name2-amino-8-(1-oxo-2-pyrimidin-2-ylisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(-c5ncccn5)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C30H30N6O2/c1-3-13-35(14-4-2)28(37)24-17-23-7-6-21(18-26(23)34-27(31)19-24)20-8-9-25-22(16-20)10-15-36(29(25)38)30-32-11-5-12-33-30/h5-12,15-18H,3-4,13-14,19H2,1-2H3,(H2,31,34)
InChIKeyDJYREJDUNCQZQI-UHFFFAOYSA-N
XLogP4.87
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(1-oxo-2-pyrimidin-2-ylisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-(1-oxo-2-pyrimidin-2-ylisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138656414) is 2-amino-8-(1-oxo-2-pyrimidin-2-ylisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-(1-oxo-2-pyrimidin-2-ylisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-(1-oxo-2-pyrimidin-2-ylisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(-c5ncccn5)ccc4c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-(1-oxo-2-pyrimidin-2-ylisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is DJYREJDUNCQZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-3-13-35(14-4-2)28(37)24-17-23-7-6-21(18-26(23)34-27(31)19-24)20-8-9-25-22(16-20)10-15-36(29(25)38)30-32-11-5-12-33-30/h5-12,15-18H,3-4,13-14,19H2,1-2H3,(H2,31,34).
What are the key properties of 2-amino-8-(1-oxo-2-pyrimidin-2-ylisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-(1-oxo-2-pyrimidin-2-ylisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(1-oxo-2-pyrimidin-2-ylisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138656414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).