1,12-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]dodecane-1,12-dione

C40H56N10O6 — CID 137380627

IUPAC1,12-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]dodecane-1,12-dione
SMILESCOc1cc2nc(N3CCN(C(=O)CCCCCCCCCCC(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C40H56N10O6/c1-53-31-23-27-29(25-33(31)55-3)43-39(45-37(27)41)49-19-15-47(16-20-49)35(51)13-11-9-7-5-6-8-10-12-14-36(52)48-17-21-50(22-18-48)40-44-30-26-34(56-4)32(54-2)24-28(30)38(42)46-40/h23-26H,5-22H2,1-4H3,(H2,41,43,45)(H2,42,44,46)
InChIKeyAXGMLJIZBIZLQP-UHFFFAOYSA-N
MW772.95 g/mol
LogP4.67
Rot. Bonds17

About 1,12-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]dodecane-1,12-dione

1,12-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]dodecane-1,12-dione (PubChem CID 137380627) has the molecular formula C40H56N10O6 and a molecular weight of 772.95 g/mol. Its IUPAC name is 1,12-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]dodecane-1,12-dione.

Molecular Properties

Compound Name1,12-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]dodecane-1,12-dione
PubChem CID137380627
Molecular FormulaC40H56N10O6
Molecular Weight772.95 g/mol
Exact Mass772.44
IUPAC Name1,12-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]dodecane-1,12-dione
SMILESCOc1cc2nc(N3CCN(C(=O)CCCCCCCCCCC(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C40H56N10O6/c1-53-31-23-27-29(25-33(31)55-3)43-39(45-37(27)41)49-19-15-47(16-20-49)35(51)13-11-9-7-5-6-8-10-12-14-36(52)48-17-21-50(22-18-48)40-44-30-26-34(56-4)32(54-2)24-28(30)38(42)46-40/h23-26H,5-22H2,1-4H3,(H2,41,43,45)(H2,42,44,46)
InChIKeyAXGMLJIZBIZLQP-UHFFFAOYSA-N
XLogP4.67
TPSA187.62 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.95
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,12-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]dodecane-1,12-dione?
The IUPAC name of 1,12-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]dodecane-1,12-dione (CID 137380627) is 1,12-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]dodecane-1,12-dione.
What is the SMILES notation for 1,12-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]dodecane-1,12-dione?
The canonical SMILES for 1,12-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]dodecane-1,12-dione is COc1cc2nc(N3CCN(C(=O)CCCCCCCCCCC(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)CC3)nc(N)c2cc1OC.
What is the InChIKey of 1,12-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]dodecane-1,12-dione?
The InChIKey is AXGMLJIZBIZLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N10O6/c1-53-31-23-27-29(25-33(31)55-3)43-39(45-37(27)41)49-19-15-47(16-20-49)35(51)13-11-9-7-5-6-8-10-12-14-36(52)48-17-21-50(22-18-48)40-44-30-26-34(56-4)32(54-2)24-28(30)38(42)46-40/h23-26H,5-22H2,1-4H3,(H2,41,43,45)(H2,42,44,46).
What are the key properties of 1,12-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]dodecane-1,12-dione?
1,12-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]dodecane-1,12-dione has a molecular weight of 772.95 g/mol, XLogP of 4.67, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]dodecane-1,12-dione is sourced from PubChem (CID 137380627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).