6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrrolidin-3-ylquinazoline

C25H31N5O3 — CID 90237774

IUPAC6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrrolidin-3-ylquinazoline
SMILESCOc1cc2nc(C3CCNC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIInChI=1S/C25H31N5O3/c1-31-21-7-5-4-6-20(21)29-10-12-30(13-11-29)25-18-14-22(32-2)23(33-3)15-19(18)27-24(28-25)17-8-9-26-16-17/h4-7,14-15,17,26H,8-13,16H2,1-3H3
InChIKeyVPQXCKWKMJDCBI-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.06
Rot. Bonds6

About 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrrolidin-3-ylquinazoline

6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrrolidin-3-ylquinazoline (PubChem CID 90237774) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrrolidin-3-ylquinazoline.

Molecular Properties

Compound Name6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrrolidin-3-ylquinazoline
PubChem CID90237774
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrrolidin-3-ylquinazoline
SMILESCOc1cc2nc(C3CCNC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIInChI=1S/C25H31N5O3/c1-31-21-7-5-4-6-20(21)29-10-12-30(13-11-29)25-18-14-22(32-2)23(33-3)15-19(18)27-24(28-25)17-8-9-26-16-17/h4-7,14-15,17,26H,8-13,16H2,1-3H3
InChIKeyVPQXCKWKMJDCBI-UHFFFAOYSA-N
XLogP3.06
TPSA71.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrrolidin-3-ylquinazoline?
The IUPAC name of 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrrolidin-3-ylquinazoline (CID 90237774) is 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrrolidin-3-ylquinazoline.
What is the SMILES notation for 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrrolidin-3-ylquinazoline?
The canonical SMILES for 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrrolidin-3-ylquinazoline is COc1cc2nc(C3CCNC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrrolidin-3-ylquinazoline?
The InChIKey is VPQXCKWKMJDCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-31-21-7-5-4-6-20(21)29-10-12-30(13-11-29)25-18-14-22(32-2)23(33-3)15-19(18)27-24(28-25)17-8-9-26-16-17/h4-7,14-15,17,26H,8-13,16H2,1-3H3.
What are the key properties of 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrrolidin-3-ylquinazoline?
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrrolidin-3-ylquinazoline has a molecular weight of 449.56 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrrolidin-3-ylquinazoline is sourced from PubChem (CID 90237774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).