benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride

C25H31ClN6O5 — CID 67630058

About benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride

benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride (PubChem CID 67630058) has the molecular formula C25H31ClN6O5 and a molecular weight of 531.01 g/mol. Its IUPAC name is benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride
• PubChem CID: 67630058
• Molecular Formula: C25H31ClN6O5
• Molecular Weight: 531.01 g/mol
• Exact Mass: 530.20
• IUPAC Name: benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride
• SMILES: COc1cc2nc(N3CCN(C(=O)CCNC(=O)OCc4ccccc4)CC3)nc(N)c2cc1OC.Cl
• InChI: InChI=1S/C25H30N6O5.ClH/c1-34-20-14-18-19(15-21(20)35-2)28-24(29-23(18)26)31-12-10-30(11-13-31)22(32)8-9-27-25(33)36-16-17-6-4-3-5-7-17;/h3-7,14-15H,8-13,16H2,1-2H3,(H,27,33)(H2,26,28,29);1H
• InChIKey: SDODZAYLLQRDHV-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 132.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.01
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride?

The IUPAC name of benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride (CID 67630058) is benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride.

What is the SMILES notation for benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride?

The canonical SMILES for benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride is COc1cc2nc(N3CCN(C(=O)CCNC(=O)OCc4ccccc4)CC3)nc(N)c2cc1OC.Cl.

What is the InChIKey of benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride?

The InChIKey is SDODZAYLLQRDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O5.ClH/c1-34-20-14-18-19(15-21(20)35-2)28-24(29-23(18)26)31-12-10-30(11-13-31)22(32)8-9-27-25(33)36-16-17-6-4-3-5-7-17;/h3-7,14-15H,8-13,16H2,1-2H3,(H,27,33)(H2,26,28,29);1H.

What are the key properties of benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride?

benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride has a molecular weight of 531.01 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride is sourced from PubChem (CID 67630058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).