8-[2-[(1-acetylazetidin-3-yl)methyl]-1-oxoisoquinolin-6-yl]-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C32H37N5O3 — CID 138656114

IUPAC8-[2-[(1-acetylazetidin-3-yl)methyl]-1-oxoisoquinolin-6-yl]-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CC5CN(C(C)=O)C5)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C32H37N5O3/c1-4-11-35(12-5-2)31(39)27-15-26-7-6-24(16-29(26)34-30(33)17-27)23-8-9-28-25(14-23)10-13-36(32(28)40)18-22-19-37(20-22)21(3)38/h6-10,13-16,22H,4-5,11-12,17-20H2,1-3H3,(H2,33,34)
InChIKeyFTDGRSNRRRHLOT-UHFFFAOYSA-N
MW539.68 g/mol
LogP4.57
Rot. Bonds8

About 8-[2-[(1-acetylazetidin-3-yl)methyl]-1-oxoisoquinolin-6-yl]-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

8-[2-[(1-acetylazetidin-3-yl)methyl]-1-oxoisoquinolin-6-yl]-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138656114) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is 8-[2-[(1-acetylazetidin-3-yl)methyl]-1-oxoisoquinolin-6-yl]-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name8-[2-[(1-acetylazetidin-3-yl)methyl]-1-oxoisoquinolin-6-yl]-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138656114
Molecular FormulaC32H37N5O3
Molecular Weight539.68 g/mol
Exact Mass539.29
IUPAC Name8-[2-[(1-acetylazetidin-3-yl)methyl]-1-oxoisoquinolin-6-yl]-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CC5CN(C(C)=O)C5)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C32H37N5O3/c1-4-11-35(12-5-2)31(39)27-15-26-7-6-24(16-29(26)34-30(33)17-27)23-8-9-28-25(14-23)10-13-36(32(28)40)18-22-19-37(20-22)21(3)38/h6-10,13-16,22H,4-5,11-12,17-20H2,1-3H3,(H2,33,34)
InChIKeyFTDGRSNRRRHLOT-UHFFFAOYSA-N
XLogP4.57
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[(1-acetylazetidin-3-yl)methyl]-1-oxoisoquinolin-6-yl]-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 8-[2-[(1-acetylazetidin-3-yl)methyl]-1-oxoisoquinolin-6-yl]-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138656114) is 8-[2-[(1-acetylazetidin-3-yl)methyl]-1-oxoisoquinolin-6-yl]-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 8-[2-[(1-acetylazetidin-3-yl)methyl]-1-oxoisoquinolin-6-yl]-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 8-[2-[(1-acetylazetidin-3-yl)methyl]-1-oxoisoquinolin-6-yl]-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CC5CN(C(C)=O)C5)ccc4c3)cc2N=C(N)C1.
What is the InChIKey of 8-[2-[(1-acetylazetidin-3-yl)methyl]-1-oxoisoquinolin-6-yl]-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is FTDGRSNRRRHLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-4-11-35(12-5-2)31(39)27-15-26-7-6-24(16-29(26)34-30(33)17-27)23-8-9-28-25(14-23)10-13-36(32(28)40)18-22-19-37(20-22)21(3)38/h6-10,13-16,22H,4-5,11-12,17-20H2,1-3H3,(H2,33,34).
What are the key properties of 8-[2-[(1-acetylazetidin-3-yl)methyl]-1-oxoisoquinolin-6-yl]-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
8-[2-[(1-acetylazetidin-3-yl)methyl]-1-oxoisoquinolin-6-yl]-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 539.68 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(1-acetylazetidin-3-yl)methyl]-1-oxoisoquinolin-6-yl]-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138656114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).