1-(3-acetylazetidin-1-yl)-4-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]butan-1-one

C32H37ClN6O3 — CID 137496083

About 1-(3-acetylazetidin-1-yl)-4-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]butan-1-one

1-(3-acetylazetidin-1-yl)-4-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]butan-1-one (PubChem CID 137496083) has the molecular formula C32H37ClN6O3 and a molecular weight of 589.14 g/mol. Its IUPAC name is 1-(3-acetylazetidin-1-yl)-4-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-(3-acetylazetidin-1-yl)-4-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]butan-1-one
• PubChem CID: 137496083
• Molecular Formula: C32H37ClN6O3
• Molecular Weight: 589.14 g/mol
• Exact Mass: 588.26
• IUPAC Name: 1-(3-acetylazetidin-1-yl)-4-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]butan-1-one
• SMILES: CC(=O)C1CN(C(=O)CCCN2CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC2)C1
• InChI: InChI=1S/C32H37ClN6O3/c1-21(40)24-18-39(19-24)29(41)3-2-12-37-13-15-38(16-14-37)31-28-10-6-23-17-26(42-20-22-4-7-25(33)8-5-22)9-11-27(23)30(28)35-32(34)36-31/h4-5,7-9,11,17,24H,2-3,6,10,12-16,18-20H2,1H3,(H2,34,35,36)
• InChIKey: WFZBYTOSAXWBPE-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 104.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.14
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylazetidin-1-yl)-4-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]butan-1-one?

The IUPAC name of 1-(3-acetylazetidin-1-yl)-4-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]butan-1-one (CID 137496083) is 1-(3-acetylazetidin-1-yl)-4-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]butan-1-one.

What is the SMILES notation for 1-(3-acetylazetidin-1-yl)-4-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]butan-1-one?

The canonical SMILES for 1-(3-acetylazetidin-1-yl)-4-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]butan-1-one is CC(=O)C1CN(C(=O)CCCN2CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC2)C1.

What is the InChIKey of 1-(3-acetylazetidin-1-yl)-4-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]butan-1-one?

The InChIKey is WFZBYTOSAXWBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN6O3/c1-21(40)24-18-39(19-24)29(41)3-2-12-37-13-15-38(16-14-37)31-28-10-6-23-17-26(42-20-22-4-7-25(33)8-5-22)9-11-27(23)30(28)35-32(34)36-31/h4-5,7-9,11,17,24H,2-3,6,10,12-16,18-20H2,1H3,(H2,34,35,36).

What are the key properties of 1-(3-acetylazetidin-1-yl)-4-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]butan-1-one?

1-(3-acetylazetidin-1-yl)-4-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]butan-1-one has a molecular weight of 589.14 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-acetylazetidin-1-yl)-4-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 137496083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).