tert-butyl 7-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-5-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethylamino]-4-methyl-2,3-dihydro-1-benzazepine-1-carboxylate

C35H38N6O4 — CID 163803573

IUPACtert-butyl 7-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-5-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethylamino]-4-methyl-2,3-dihydro-1-benzazepine-1-carboxylate
SMILESCC1=C(NCCN2C(=O)C3=C(CCC=C3)C2=O)c2cc(C3C(C#N)=C(C)NC(C)=C3C#N)ccc2N(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C35H38N6O4/c1-20-13-15-40(34(44)45-35(4,5)6)29-12-11-23(30-27(18-36)21(2)39-22(3)28(30)19-37)17-26(29)31(20)38-14-16-41-32(42)24-9-7-8-10-25(24)33(41)43/h7,9,11-12,17,30,38-39H,8,10,13-16H2,1-6H3
InChIKeyNHBDBJZPYDRANB-UHFFFAOYSA-N
MW606.73 g/mol
LogP5.45
Rot. Bonds5

About tert-butyl 7-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-5-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethylamino]-4-methyl-2,3-dihydro-1-benzazepine-1-carboxylate

tert-butyl 7-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-5-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethylamino]-4-methyl-2,3-dihydro-1-benzazepine-1-carboxylate (PubChem CID 163803573) has the molecular formula C35H38N6O4 and a molecular weight of 606.73 g/mol. Its IUPAC name is tert-butyl 7-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-5-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethylamino]-4-methyl-2,3-dihydro-1-benzazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-5-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethylamino]-4-methyl-2,3-dihydro-1-benzazepine-1-carboxylate
PubChem CID163803573
Molecular FormulaC35H38N6O4
Molecular Weight606.73 g/mol
Exact Mass606.30
IUPAC Nametert-butyl 7-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-5-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethylamino]-4-methyl-2,3-dihydro-1-benzazepine-1-carboxylate
SMILESCC1=C(NCCN2C(=O)C3=C(CCC=C3)C2=O)c2cc(C3C(C#N)=C(C)NC(C)=C3C#N)ccc2N(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C35H38N6O4/c1-20-13-15-40(34(44)45-35(4,5)6)29-12-11-23(30-27(18-36)21(2)39-22(3)28(30)19-37)17-26(29)31(20)38-14-16-41-32(42)24-9-7-8-10-25(24)33(41)43/h7,9,11-12,17,30,38-39H,8,10,13-16H2,1-6H3
InChIKeyNHBDBJZPYDRANB-UHFFFAOYSA-N
XLogP5.45
TPSA138.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl 7-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-5-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethylamino]-4-methyl-2,3-dihydro-1-benzazepine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-5-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethylamino]-4-methyl-2,3-dihydro-1-benzazepine-1-carboxylate?
The IUPAC name of tert-butyl 7-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-5-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethylamino]-4-methyl-2,3-dihydro-1-benzazepine-1-carboxylate (CID 163803573) is tert-butyl 7-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-5-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethylamino]-4-methyl-2,3-dihydro-1-benzazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-5-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethylamino]-4-methyl-2,3-dihydro-1-benzazepine-1-carboxylate?
The canonical SMILES for tert-butyl 7-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-5-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethylamino]-4-methyl-2,3-dihydro-1-benzazepine-1-carboxylate is CC1=C(NCCN2C(=O)C3=C(CCC=C3)C2=O)c2cc(C3C(C#N)=C(C)NC(C)=C3C#N)ccc2N(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 7-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-5-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethylamino]-4-methyl-2,3-dihydro-1-benzazepine-1-carboxylate?
The InChIKey is NHBDBJZPYDRANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O4/c1-20-13-15-40(34(44)45-35(4,5)6)29-12-11-23(30-27(18-36)21(2)39-22(3)28(30)19-37)17-26(29)31(20)38-14-16-41-32(42)24-9-7-8-10-25(24)33(41)43/h7,9,11-12,17,30,38-39H,8,10,13-16H2,1-6H3.
What are the key properties of tert-butyl 7-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-5-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethylamino]-4-methyl-2,3-dihydro-1-benzazepine-1-carboxylate?
tert-butyl 7-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-5-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethylamino]-4-methyl-2,3-dihydro-1-benzazepine-1-carboxylate has a molecular weight of 606.73 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-5-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethylamino]-4-methyl-2,3-dihydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 163803573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).