[4-[9-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenoxy]-4,6,6-trimethylnonoxy]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone

C54H68N10O8 — CID 154993002

IUPAC[4-[9-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenoxy]-4,6,6-trimethylnonoxy]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone
SMILESCOc1cc2nc(N3CCN(C(=O)c4ccc(OCCCC(C)CC(C)(C)CCCOc5ccc(C(=O)N6CCN(c7nc(N)c8cc(OC)c(OC)cc8n7)CC6)cc5)cc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C54H68N10O8/c1-35(10-8-28-71-38-15-11-36(12-16-38)50(65)61-20-24-63(25-21-61)52-57-42-32-46(69-6)44(67-4)30-40(42)48(55)59-52)34-54(2,3)19-9-29-72-39-17-13-37(14-18-39)51(66)62-22-26-64(27-23-62)53-58-43-33-47(70-7)45(68-5)31-41(43)49(56)60-53/h11-18,30-33,35H,8-10,19-29,34H2,1-7H3,(H2,55,57,59)(H2,56,58,60)
InChIKeyUHCCBTDRPXUKAS-UHFFFAOYSA-N
MW985.20 g/mol
LogP7.77
Rot. Bonds20

About [4-[9-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenoxy]-4,6,6-trimethylnonoxy]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone

[4-[9-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenoxy]-4,6,6-trimethylnonoxy]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone (PubChem CID 154993002) has the molecular formula C54H68N10O8 and a molecular weight of 985.20 g/mol. Its IUPAC name is [4-[9-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenoxy]-4,6,6-trimethylnonoxy]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[9-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenoxy]-4,6,6-trimethylnonoxy]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone
PubChem CID154993002
Molecular FormulaC54H68N10O8
Molecular Weight985.20 g/mol
Exact Mass984.52
IUPAC Name[4-[9-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenoxy]-4,6,6-trimethylnonoxy]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone
SMILESCOc1cc2nc(N3CCN(C(=O)c4ccc(OCCCC(C)CC(C)(C)CCCOc5ccc(C(=O)N6CCN(c7nc(N)c8cc(OC)c(OC)cc8n7)CC6)cc5)cc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C54H68N10O8/c1-35(10-8-28-71-38-15-11-36(12-16-38)50(65)61-20-24-63(25-21-61)52-57-42-32-46(69-6)44(67-4)30-40(42)48(55)59-52)34-54(2,3)19-9-29-72-39-17-13-37(14-18-39)51(66)62-22-26-64(27-23-62)53-58-43-33-47(70-7)45(68-5)31-41(43)49(56)60-53/h11-18,30-33,35H,8-10,19-29,34H2,1-7H3,(H2,55,57,59)(H2,56,58,60)
InChIKeyUHCCBTDRPXUKAS-UHFFFAOYSA-N
XLogP7.77
TPSA206.08 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.20
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [4-[9-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenoxy]-4,6,6-trimethylnonoxy]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[9-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenoxy]-4,6,6-trimethylnonoxy]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-[9-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenoxy]-4,6,6-trimethylnonoxy]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone (CID 154993002) is [4-[9-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenoxy]-4,6,6-trimethylnonoxy]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[9-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenoxy]-4,6,6-trimethylnonoxy]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[9-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenoxy]-4,6,6-trimethylnonoxy]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone is COc1cc2nc(N3CCN(C(=O)c4ccc(OCCCC(C)CC(C)(C)CCCOc5ccc(C(=O)N6CCN(c7nc(N)c8cc(OC)c(OC)cc8n7)CC6)cc5)cc4)CC3)nc(N)c2cc1OC.
What is the InChIKey of [4-[9-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenoxy]-4,6,6-trimethylnonoxy]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone?
The InChIKey is UHCCBTDRPXUKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68N10O8/c1-35(10-8-28-71-38-15-11-36(12-16-38)50(65)61-20-24-63(25-21-61)52-57-42-32-46(69-6)44(67-4)30-40(42)48(55)59-52)34-54(2,3)19-9-29-72-39-17-13-37(14-18-39)51(66)62-22-26-64(27-23-62)53-58-43-33-47(70-7)45(68-5)31-41(43)49(56)60-53/h11-18,30-33,35H,8-10,19-29,34H2,1-7H3,(H2,55,57,59)(H2,56,58,60).
What are the key properties of [4-[9-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenoxy]-4,6,6-trimethylnonoxy]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone?
[4-[9-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenoxy]-4,6,6-trimethylnonoxy]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone has a molecular weight of 985.20 g/mol, XLogP of 7.77, 20 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenoxy]-4,6,6-trimethylnonoxy]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 154993002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).