2-[[2-cyclopropyl-4-[6-[[2-[6-[2-hydroxyethyl(methyl)amino]-4-(4-methoxy-1,3-dihydroisoindol-2-yl)quinazolin-2-yl]cyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]quinazolin-6-yl]-methylamino]ethanol

C48H54N8O4 — CID 155283647

IUPAC2-[[2-cyclopropyl-4-[6-[[2-[6-[2-hydroxyethyl(methyl)amino]-4-(4-methoxy-1,3-dihydroisoindol-2-yl)quinazolin-2-yl]cyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]quinazolin-6-yl]-methylamino]ethanol
SMILESCOc1cccc2c1CN(c1nc(C3CC3COc3cccc4c3CCN(c3nc(C5CC5)nc5ccc(N(C)CCO)cc35)CC4)nc3ccc(N(C)CCO)cc13)C2
InChIInChI=1S/C48H54N8O4/c1-53(20-22-57)34-12-14-41-38(25-34)47(51-45(49-41)31-10-11-31)55-18-16-30-6-4-9-44(36(30)17-19-55)60-29-33-24-37(33)46-50-42-15-13-35(54(2)21-23-58)26-39(42)48(52-46)56-27-32-7-5-8-43(59-3)40(32)28-56/h4-9,12-15,25-26,31,33,37,57-58H,10-11,16-24,27-29H2,1-3H3
InChIKeyLDHXQBFONWFKML-UHFFFAOYSA-N
MW807.01 g/mol
LogP6.62
Rot. Bonds14

About 2-[[2-cyclopropyl-4-[6-[[2-[6-[2-hydroxyethyl(methyl)amino]-4-(4-methoxy-1,3-dihydroisoindol-2-yl)quinazolin-2-yl]cyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]quinazolin-6-yl]-methylamino]ethanol

2-[[2-cyclopropyl-4-[6-[[2-[6-[2-hydroxyethyl(methyl)amino]-4-(4-methoxy-1,3-dihydroisoindol-2-yl)quinazolin-2-yl]cyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]quinazolin-6-yl]-methylamino]ethanol (PubChem CID 155283647) has the molecular formula C48H54N8O4 and a molecular weight of 807.01 g/mol. Its IUPAC name is 2-[[2-cyclopropyl-4-[6-[[2-[6-[2-hydroxyethyl(methyl)amino]-4-(4-methoxy-1,3-dihydroisoindol-2-yl)quinazolin-2-yl]cyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]quinazolin-6-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[2-cyclopropyl-4-[6-[[2-[6-[2-hydroxyethyl(methyl)amino]-4-(4-methoxy-1,3-dihydroisoindol-2-yl)quinazolin-2-yl]cyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]quinazolin-6-yl]-methylamino]ethanol
PubChem CID155283647
Molecular FormulaC48H54N8O4
Molecular Weight807.01 g/mol
Exact Mass806.43
IUPAC Name2-[[2-cyclopropyl-4-[6-[[2-[6-[2-hydroxyethyl(methyl)amino]-4-(4-methoxy-1,3-dihydroisoindol-2-yl)quinazolin-2-yl]cyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]quinazolin-6-yl]-methylamino]ethanol
SMILESCOc1cccc2c1CN(c1nc(C3CC3COc3cccc4c3CCN(c3nc(C5CC5)nc5ccc(N(C)CCO)cc35)CC4)nc3ccc(N(C)CCO)cc13)C2
InChIInChI=1S/C48H54N8O4/c1-53(20-22-57)34-12-14-41-38(25-34)47(51-45(49-41)31-10-11-31)55-18-16-30-6-4-9-44(36(30)17-19-55)60-29-33-24-37(33)46-50-42-15-13-35(54(2)21-23-58)26-39(42)48(52-46)56-27-32-7-5-8-43(59-3)40(32)28-56/h4-9,12-15,25-26,31,33,37,57-58H,10-11,16-24,27-29H2,1-3H3
InChIKeyLDHXQBFONWFKML-UHFFFAOYSA-N
XLogP6.62
TPSA123.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.01
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[[2-cyclopropyl-4-[6-[[2-[6-[2-hydroxyethyl(methyl)amino]-4-(4-methoxy-1,3-dihydroisoindol-2-yl)quinazolin-2-yl]cyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]quinazolin-6-yl]-methylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclopropyl-4-[6-[[2-[6-[2-hydroxyethyl(methyl)amino]-4-(4-methoxy-1,3-dihydroisoindol-2-yl)quinazolin-2-yl]cyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]quinazolin-6-yl]-methylamino]ethanol?
The IUPAC name of 2-[[2-cyclopropyl-4-[6-[[2-[6-[2-hydroxyethyl(methyl)amino]-4-(4-methoxy-1,3-dihydroisoindol-2-yl)quinazolin-2-yl]cyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]quinazolin-6-yl]-methylamino]ethanol (CID 155283647) is 2-[[2-cyclopropyl-4-[6-[[2-[6-[2-hydroxyethyl(methyl)amino]-4-(4-methoxy-1,3-dihydroisoindol-2-yl)quinazolin-2-yl]cyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]quinazolin-6-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[2-cyclopropyl-4-[6-[[2-[6-[2-hydroxyethyl(methyl)amino]-4-(4-methoxy-1,3-dihydroisoindol-2-yl)quinazolin-2-yl]cyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]quinazolin-6-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[2-cyclopropyl-4-[6-[[2-[6-[2-hydroxyethyl(methyl)amino]-4-(4-methoxy-1,3-dihydroisoindol-2-yl)quinazolin-2-yl]cyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]quinazolin-6-yl]-methylamino]ethanol is COc1cccc2c1CN(c1nc(C3CC3COc3cccc4c3CCN(c3nc(C5CC5)nc5ccc(N(C)CCO)cc35)CC4)nc3ccc(N(C)CCO)cc13)C2.
What is the InChIKey of 2-[[2-cyclopropyl-4-[6-[[2-[6-[2-hydroxyethyl(methyl)amino]-4-(4-methoxy-1,3-dihydroisoindol-2-yl)quinazolin-2-yl]cyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]quinazolin-6-yl]-methylamino]ethanol?
The InChIKey is LDHXQBFONWFKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N8O4/c1-53(20-22-57)34-12-14-41-38(25-34)47(51-45(49-41)31-10-11-31)55-18-16-30-6-4-9-44(36(30)17-19-55)60-29-33-24-37(33)46-50-42-15-13-35(54(2)21-23-58)26-39(42)48(52-46)56-27-32-7-5-8-43(59-3)40(32)28-56/h4-9,12-15,25-26,31,33,37,57-58H,10-11,16-24,27-29H2,1-3H3.
What are the key properties of 2-[[2-cyclopropyl-4-[6-[[2-[6-[2-hydroxyethyl(methyl)amino]-4-(4-methoxy-1,3-dihydroisoindol-2-yl)quinazolin-2-yl]cyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]quinazolin-6-yl]-methylamino]ethanol?
2-[[2-cyclopropyl-4-[6-[[2-[6-[2-hydroxyethyl(methyl)amino]-4-(4-methoxy-1,3-dihydroisoindol-2-yl)quinazolin-2-yl]cyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]quinazolin-6-yl]-methylamino]ethanol has a molecular weight of 807.01 g/mol, XLogP of 6.62, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyclopropyl-4-[6-[[2-[6-[2-hydroxyethyl(methyl)amino]-4-(4-methoxy-1,3-dihydroisoindol-2-yl)quinazolin-2-yl]cyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]quinazolin-6-yl]-methylamino]ethanol is sourced from PubChem (CID 155283647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).