[4-[4-[2-(1H-indol-3-yl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C32H34N6O3 — CID 135134720

IUPAC[4-[4-[2-(1H-indol-3-yl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc2nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)nc(NCCc3c[nH]c4ccccc34)c2cc1OC
InChIInChI=1S/C32H34N6O3/c1-37-14-16-38(17-15-37)32(39)22-10-8-21(9-11-22)30-35-27-19-29(41-3)28(40-2)18-25(27)31(36-30)33-13-12-23-20-34-26-7-5-4-6-24(23)26/h4-11,18-20,34H,12-17H2,1-3H3,(H,33,35,36)
InChIKeyOQZJNOZGRUPCRZ-UHFFFAOYSA-N
MW550.66 g/mol
LogP4.84
Rot. Bonds8

About [4-[4-[2-(1H-indol-3-yl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[4-[2-(1H-indol-3-yl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 135134720) has the molecular formula C32H34N6O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is [4-[4-[2-(1H-indol-3-yl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-[2-(1H-indol-3-yl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID135134720
Molecular FormulaC32H34N6O3
Molecular Weight550.66 g/mol
Exact Mass550.27
IUPAC Name[4-[4-[2-(1H-indol-3-yl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc2nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)nc(NCCc3c[nH]c4ccccc34)c2cc1OC
InChIInChI=1S/C32H34N6O3/c1-37-14-16-38(17-15-37)32(39)22-10-8-21(9-11-22)30-35-27-19-29(41-3)28(40-2)18-25(27)31(36-30)33-13-12-23-20-34-26-7-5-4-6-24(23)26/h4-11,18-20,34H,12-17H2,1-3H3,(H,33,35,36)
InChIKeyOQZJNOZGRUPCRZ-UHFFFAOYSA-N
XLogP4.84
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(1H-indol-3-yl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[4-[2-(1H-indol-3-yl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 135134720) is [4-[4-[2-(1H-indol-3-yl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[4-[2-(1H-indol-3-yl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[4-[2-(1H-indol-3-yl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is COc1cc2nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)nc(NCCc3c[nH]c4ccccc34)c2cc1OC.
What is the InChIKey of [4-[4-[2-(1H-indol-3-yl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is OQZJNOZGRUPCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3/c1-37-14-16-38(17-15-37)32(39)22-10-8-21(9-11-22)30-35-27-19-29(41-3)28(40-2)18-25(27)31(36-30)33-13-12-23-20-34-26-7-5-4-6-24(23)26/h4-11,18-20,34H,12-17H2,1-3H3,(H,33,35,36).
What are the key properties of [4-[4-[2-(1H-indol-3-yl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[4-[2-(1H-indol-3-yl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 550.66 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(1H-indol-3-yl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 135134720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).