tert-butyl 3-[2-[4-[2-amino-8-[(4-methoxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]azetidine-1-carboxylate;8-[(4-methoxyphenyl)methoxy]-4-piperazin-1-yl-5,6-dihydrobenzo[h]quinazolin-2-amine

C59H73N11O7 — CID 159733360

About tert-butyl 3-[2-[4-[2-amino-8-[(4-methoxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]azetidine-1-carboxylate;8-[(4-methoxyphenyl)methoxy]-4-piperazin-1-yl-5,6-dihydrobenzo[h]quinazolin-2-amine

tert-butyl 3-[2-[4-[2-amino-8-[(4-methoxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]azetidine-1-carboxylate;8-[(4-methoxyphenyl)methoxy]-4-piperazin-1-yl-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 159733360) has the molecular formula C59H73N11O7 and a molecular weight of 1048.30 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-[2-amino-8-[(4-methoxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]azetidine-1-carboxylate;8-[(4-methoxyphenyl)methoxy]-4-piperazin-1-yl-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[4-[2-amino-8-[(4-methoxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]azetidine-1-carboxylate;8-[(4-methoxyphenyl)methoxy]-4-piperazin-1-yl-5,6-dihydrobenzo[h]quinazolin-2-amine
• PubChem CID: 159733360
• Molecular Formula: C59H73N11O7
• Molecular Weight: 1048.30 g/mol
• Exact Mass: 1047.57
• IUPAC Name: tert-butyl 3-[2-[4-[2-amino-8-[(4-methoxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]azetidine-1-carboxylate;8-[(4-methoxyphenyl)methoxy]-4-piperazin-1-yl-5,6-dihydrobenzo[h]quinazolin-2-amine
• SMILES: COc1ccc(COc2ccc3c(c2)CCc2c-3nc(N)nc2N2CCN(CCOCC3CN(C(=O)OC(C)(C)C)C3)CC2)cc1.COc1ccc(COc2ccc3c(c2)CCc2c-3nc(N)nc2N2CCNCC2)cc1
• InChI: InChI=1S/C35H46N6O5.C24H27N5O2/c1-35(2,3)46-34(42)41-20-25(21-41)22-44-18-17-39-13-15-40(16-14-39)32-30-11-7-26-19-28(10-12-29(26)31(30)37-33(36)38-32)45-23-24-5-8-27(43-4)9-6-24;1-30-18-5-2-16(3-6-18)15-31-19-7-9-20-17(14-19)4-8-21-22(20)27-24(25)28-23(21)29-12-10-26-11-13-29/h5-6,8-10,12,19,25H,7,11,13-18,20-23H2,1-4H3,(H2,36,37,38);2-3,5-7,9,14,26H,4,8,10-13,15H2,1H3,(H2,25,27,28)
• InChIKey: NBNDKBGIQHXQHG-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 201.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.30
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-[2-amino-8-[(4-methoxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]azetidine-1-carboxylate;8-[(4-methoxyphenyl)methoxy]-4-piperazin-1-yl-5,6-dihydrobenzo[h]quinazolin-2-amine?

The IUPAC name of tert-butyl 3-[2-[4-[2-amino-8-[(4-methoxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]azetidine-1-carboxylate;8-[(4-methoxyphenyl)methoxy]-4-piperazin-1-yl-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 159733360) is tert-butyl 3-[2-[4-[2-amino-8-[(4-methoxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]azetidine-1-carboxylate;8-[(4-methoxyphenyl)methoxy]-4-piperazin-1-yl-5,6-dihydrobenzo[h]quinazolin-2-amine.

What is the SMILES notation for tert-butyl 3-[2-[4-[2-amino-8-[(4-methoxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]azetidine-1-carboxylate;8-[(4-methoxyphenyl)methoxy]-4-piperazin-1-yl-5,6-dihydrobenzo[h]quinazolin-2-amine?

The canonical SMILES for tert-butyl 3-[2-[4-[2-amino-8-[(4-methoxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]azetidine-1-carboxylate;8-[(4-methoxyphenyl)methoxy]-4-piperazin-1-yl-5,6-dihydrobenzo[h]quinazolin-2-amine is COc1ccc(COc2ccc3c(c2)CCc2c-3nc(N)nc2N2CCN(CCOCC3CN(C(=O)OC(C)(C)C)C3)CC2)cc1.COc1ccc(COc2ccc3c(c2)CCc2c-3nc(N)nc2N2CCNCC2)cc1.

What is the InChIKey of tert-butyl 3-[2-[4-[2-amino-8-[(4-methoxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]azetidine-1-carboxylate;8-[(4-methoxyphenyl)methoxy]-4-piperazin-1-yl-5,6-dihydrobenzo[h]quinazolin-2-amine?

The InChIKey is NBNDKBGIQHXQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O5.C24H27N5O2/c1-35(2,3)46-34(42)41-20-25(21-41)22-44-18-17-39-13-15-40(16-14-39)32-30-11-7-26-19-28(10-12-29(26)31(30)37-33(36)38-32)45-23-24-5-8-27(43-4)9-6-24;1-30-18-5-2-16(3-6-18)15-31-19-7-9-20-17(14-19)4-8-21-22(20)27-24(25)28-23(21)29-12-10-26-11-13-29/h5-6,8-10,12,19,25H,7,11,13-18,20-23H2,1-4H3,(H2,36,37,38);2-3,5-7,9,14,26H,4,8,10-13,15H2,1H3,(H2,25,27,28).

What are the key properties of tert-butyl 3-[2-[4-[2-amino-8-[(4-methoxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]azetidine-1-carboxylate;8-[(4-methoxyphenyl)methoxy]-4-piperazin-1-yl-5,6-dihydrobenzo[h]quinazolin-2-amine?

tert-butyl 3-[2-[4-[2-amino-8-[(4-methoxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]azetidine-1-carboxylate;8-[(4-methoxyphenyl)methoxy]-4-piperazin-1-yl-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 1048.30 g/mol, XLogP of 7.24, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[4-[2-amino-8-[(4-methoxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]azetidine-1-carboxylate;8-[(4-methoxyphenyl)methoxy]-4-piperazin-1-yl-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 159733360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).