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

C27H30ClN7O3 — CID 67015087

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

propan-2-yl N-[[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]methyl]carbamate (PubChem CID 67015087) has the molecular formula C27H30ClN7O3 and a molecular weight of 536.04 g/mol. Its IUPAC name is propan-2-yl N-[[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]methyl]carbamate
• PubChem CID: 67015087
• Molecular Formula: C27H30ClN7O3
• Molecular Weight: 536.04 g/mol
• Exact Mass: 535.21
• IUPAC Name: propan-2-yl N-[[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]methyl]carbamate
• SMILES: CC(C)OC(=O)NC[C@H]1CN(Cc2cc3cc(Cl)ccc3[nH]2)CC(=O)N1Cc1ccc2c(N)ncnc2c1
• InChI: InChI=1S/C27H30ClN7O3/c1-16(2)38-27(37)30-10-21-13-34(12-20-9-18-8-19(28)4-6-23(18)33-20)14-25(36)35(21)11-17-3-5-22-24(7-17)31-15-32-26(22)29/h3-9,15-16,21,33H,10-14H2,1-2H3,(H,30,37)(H2,29,31,32)/t21-/m0/s1
• InChIKey: FHQJVWPLQQELJE-NRFANRHFSA-N
• XLogP: 3.69
• TPSA: 129.47 Ų
• H-Bond Donors: 3
• 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	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl N-[[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]methyl]carbamate (CID 67015087) is propan-2-yl N-[[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]methyl]carbamate.

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

The canonical SMILES for propan-2-yl N-[[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]methyl]carbamate is CC(C)OC(=O)NC[C@H]1CN(Cc2cc3cc(Cl)ccc3[nH]2)CC(=O)N1Cc1ccc2c(N)ncnc2c1.

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

The InChIKey is FHQJVWPLQQELJE-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30ClN7O3/c1-16(2)38-27(37)30-10-21-13-34(12-20-9-18-8-19(28)4-6-23(18)33-20)14-25(36)35(21)11-17-3-5-22-24(7-17)31-15-32-26(22)29/h3-9,15-16,21,33H,10-14H2,1-2H3,(H,30,37)(H2,29,31,32)/t21-/m0/s1.

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

propan-2-yl N-[[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]methyl]carbamate has a molecular weight of 536.04 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]methyl]carbamate is sourced from PubChem (CID 67015087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).