propan-2-yl N-[2-(4-aminoquinazolin-7-yl)-1-[4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]ethyl]carbamate

C27H30ClN7O3 — CID 175238653

About propan-2-yl N-[2-(4-aminoquinazolin-7-yl)-1-[4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]ethyl]carbamate

propan-2-yl N-[2-(4-aminoquinazolin-7-yl)-1-[4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]ethyl]carbamate (PubChem CID 175238653) has the molecular formula C27H30ClN7O3 and a molecular weight of 536.04 g/mol. Its IUPAC name is propan-2-yl N-[2-(4-aminoquinazolin-7-yl)-1-[4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[2-(4-aminoquinazolin-7-yl)-1-[4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]ethyl]carbamate
• PubChem CID: 175238653
• Molecular Formula: C27H30ClN7O3
• Molecular Weight: 536.04 g/mol
• Exact Mass: 535.21
• IUPAC Name: propan-2-yl N-[2-(4-aminoquinazolin-7-yl)-1-[4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]ethyl]carbamate
• SMILES: CC(C)OC(=O)NC(Cc1ccc2c(N)ncnc2c1)C1CN(Cc2cc3cc(Cl)ccc3[nH]2)CC(=O)N1
• InChI: InChI=1S/C27H30ClN7O3/c1-15(2)38-27(37)34-23(8-16-3-5-20-22(7-16)30-14-31-26(20)29)24-12-35(13-25(36)33-24)11-19-10-17-9-18(28)4-6-21(17)32-19/h3-7,9-10,14-15,23-24,32H,8,11-13H2,1-2H3,(H,33,36)(H,34,37)(H2,29,30,31)
• InChIKey: HQIQNTASTIGXPK-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 138.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.04
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-(4-aminoquinazolin-7-yl)-1-[4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]ethyl]carbamate?

The IUPAC name of propan-2-yl N-[2-(4-aminoquinazolin-7-yl)-1-[4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]ethyl]carbamate (CID 175238653) is propan-2-yl N-[2-(4-aminoquinazolin-7-yl)-1-[4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]ethyl]carbamate.

What is the SMILES notation for propan-2-yl N-[2-(4-aminoquinazolin-7-yl)-1-[4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]ethyl]carbamate?

The canonical SMILES for propan-2-yl N-[2-(4-aminoquinazolin-7-yl)-1-[4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]ethyl]carbamate is CC(C)OC(=O)NC(Cc1ccc2c(N)ncnc2c1)C1CN(Cc2cc3cc(Cl)ccc3[nH]2)CC(=O)N1.

What is the InChIKey of propan-2-yl N-[2-(4-aminoquinazolin-7-yl)-1-[4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]ethyl]carbamate?

The InChIKey is HQIQNTASTIGXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O3/c1-15(2)38-27(37)34-23(8-16-3-5-20-22(7-16)30-14-31-26(20)29)24-12-35(13-25(36)33-24)11-19-10-17-9-18(28)4-6-21(17)32-19/h3-7,9-10,14-15,23-24,32H,8,11-13H2,1-2H3,(H,33,36)(H,34,37)(H2,29,30,31).

What are the key properties of propan-2-yl N-[2-(4-aminoquinazolin-7-yl)-1-[4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]ethyl]carbamate?

propan-2-yl N-[2-(4-aminoquinazolin-7-yl)-1-[4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]ethyl]carbamate has a molecular weight of 536.04 g/mol, XLogP of 3.39, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[2-(4-aminoquinazolin-7-yl)-1-[4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]ethyl]carbamate is sourced from PubChem (CID 175238653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).