tert-butyl N-[3-[4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]carbamate

C30H45N7O6 — CID 162478044

About tert-butyl N-[3-[4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]carbamate (PubChem CID 162478044) has the molecular formula C30H45N7O6 and a molecular weight of 599.73 g/mol. Its IUPAC name is tert-butyl N-[3-[4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
• PubChem CID: 162478044
• Molecular Formula: C30H45N7O6
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.34
• IUPAC Name: tert-butyl N-[3-[4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
• SMILES: CN1CCN(CCC(=O)Nc2ccc3c(=O)n(CC4(O)CCN(C(=O)CCNC(=O)OC(C)(C)C)CC4)cnc3c2)CC1
• InChI: InChI=1S/C30H45N7O6/c1-29(2,3)43-28(41)31-11-7-26(39)36-13-9-30(42,10-14-36)20-37-21-32-24-19-22(5-6-23(24)27(37)40)33-25(38)8-12-35-17-15-34(4)16-18-35/h5-6,19,21,42H,7-18,20H2,1-4H3,(H,31,41)(H,33,38)
• InChIKey: PZWZSVIHJRLYAY-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 149.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]carbamate (CID 162478044) is tert-butyl N-[3-[4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]carbamate is CN1CCN(CCC(=O)Nc2ccc3c(=O)n(CC4(O)CCN(C(=O)CCNC(=O)OC(C)(C)C)CC4)cnc3c2)CC1.

What is the InChIKey of tert-butyl N-[3-[4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?

The InChIKey is PZWZSVIHJRLYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N7O6/c1-29(2,3)43-28(41)31-11-7-26(39)36-13-9-30(42,10-14-36)20-37-21-32-24-19-22(5-6-23(24)27(37)40)33-25(38)8-12-35-17-15-34(4)16-18-35/h5-6,19,21,42H,7-18,20H2,1-4H3,(H,31,41)(H,33,38).

What are the key properties of tert-butyl N-[3-[4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?

tert-butyl N-[3-[4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 599.73 g/mol, XLogP of 1.24, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 162478044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).