2-amino-8-N-(2,3-dihydro-1H-inden-1-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;ethane

C29H38N4O2 — CID 142430778

IUPAC2-amino-8-N-(2,3-dihydro-1H-inden-1-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;ethane
SMILESCC.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)NC3CCc4ccccc43)cc2N=C(N)C1
InChIInChI=1S/C27H32N4O2.C2H6/c1-3-13-31(14-4-2)27(33)21-15-19-9-10-20(16-24(19)29-25(28)17-21)26(32)30-23-12-11-18-7-5-6-8-22(18)23;1-2/h5-10,15-16,23H,3-4,11-14,17H2,1-2H3,(H2,28,29)(H,30,32);1-2H3
InChIKeyODLVKJCNMNJXFX-UHFFFAOYSA-N
MW474.65 g/mol
LogP5.55
Rot. Bonds7

About 2-amino-8-N-(2,3-dihydro-1H-inden-1-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;ethane

2-amino-8-N-(2,3-dihydro-1H-inden-1-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;ethane (PubChem CID 142430778) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is 2-amino-8-N-(2,3-dihydro-1H-inden-1-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;ethane.

Molecular Properties

Compound Name2-amino-8-N-(2,3-dihydro-1H-inden-1-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;ethane
PubChem CID142430778
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC Name2-amino-8-N-(2,3-dihydro-1H-inden-1-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;ethane
SMILESCC.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)NC3CCc4ccccc43)cc2N=C(N)C1
InChIInChI=1S/C27H32N4O2.C2H6/c1-3-13-31(14-4-2)27(33)21-15-19-9-10-20(16-24(19)29-25(28)17-21)26(32)30-23-12-11-18-7-5-6-8-22(18)23;1-2/h5-10,15-16,23H,3-4,11-14,17H2,1-2H3,(H2,28,29)(H,30,32);1-2H3
InChIKeyODLVKJCNMNJXFX-UHFFFAOYSA-N
XLogP5.55
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-N-(2,3-dihydro-1H-inden-1-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;ethane?
The IUPAC name of 2-amino-8-N-(2,3-dihydro-1H-inden-1-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;ethane (CID 142430778) is 2-amino-8-N-(2,3-dihydro-1H-inden-1-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;ethane.
What is the SMILES notation for 2-amino-8-N-(2,3-dihydro-1H-inden-1-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;ethane?
The canonical SMILES for 2-amino-8-N-(2,3-dihydro-1H-inden-1-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;ethane is CC.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)NC3CCc4ccccc43)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-N-(2,3-dihydro-1H-inden-1-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;ethane?
The InChIKey is ODLVKJCNMNJXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2.C2H6/c1-3-13-31(14-4-2)27(33)21-15-19-9-10-20(16-24(19)29-25(28)17-21)26(32)30-23-12-11-18-7-5-6-8-22(18)23;1-2/h5-10,15-16,23H,3-4,11-14,17H2,1-2H3,(H2,28,29)(H,30,32);1-2H3.
What are the key properties of 2-amino-8-N-(2,3-dihydro-1H-inden-1-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;ethane?
2-amino-8-N-(2,3-dihydro-1H-inden-1-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;ethane has a molecular weight of 474.65 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-N-(2,3-dihydro-1H-inden-1-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;ethane is sourced from PubChem (CID 142430778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).