1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione

C39H54N10O6 — CID 137398803

IUPAC1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione
SMILESCOc1cc2nc(N3CCN(C(=O)CC(C)(C)CC(C)(C)CC(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C39H54N10O6/c1-38(2,21-32(50)46-9-13-48(14-10-46)36-42-26-19-30(54-7)28(52-5)17-24(26)34(40)44-36)23-39(3,4)22-33(51)47-11-15-49(16-12-47)37-43-27-20-31(55-8)29(53-6)18-25(27)35(41)45-37/h17-20H,9-16,21-23H2,1-8H3,(H2,40,42,44)(H2,41,43,45)
InChIKeyXNXSDNGMYOUTIF-UHFFFAOYSA-N
MW758.93 g/mol
LogP3.99
Rot. Bonds12

About 1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione

1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione (PubChem CID 137398803) has the molecular formula C39H54N10O6 and a molecular weight of 758.93 g/mol. Its IUPAC name is 1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione.

Molecular Properties

Compound Name1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione
PubChem CID137398803
Molecular FormulaC39H54N10O6
Molecular Weight758.93 g/mol
Exact Mass758.42
IUPAC Name1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione
SMILESCOc1cc2nc(N3CCN(C(=O)CC(C)(C)CC(C)(C)CC(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C39H54N10O6/c1-38(2,21-32(50)46-9-13-48(14-10-46)36-42-26-19-30(54-7)28(52-5)17-24(26)34(40)44-36)23-39(3,4)22-33(51)47-11-15-49(16-12-47)37-43-27-20-31(55-8)29(53-6)18-25(27)35(41)45-37/h17-20H,9-16,21-23H2,1-8H3,(H2,40,42,44)(H2,41,43,45)
InChIKeyXNXSDNGMYOUTIF-UHFFFAOYSA-N
XLogP3.99
TPSA187.62 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.93
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride
CID 45108257
CID 163462957
CID 163462957
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(thiadiazol-5-yl)ethanone
CID 163674894
3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-N-butyl-3-oxopropanamide
CID 19063102
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]pent-2-en-1-one
CID 12837101
5-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-hydroxy-5-oxopentanoic acid
CID 91810601
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 21183936
benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride
CID 67630058
4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-sulfinate
CID 163462958
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(5S)-5-methyloxolan-2-yl]methanone
CID 72941989
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 21184017
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 54438711

Frequently Asked Questions

What is the IUPAC name of 1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione?
The IUPAC name of 1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione (CID 137398803) is 1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione.
What is the SMILES notation for 1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione?
The canonical SMILES for 1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione is COc1cc2nc(N3CCN(C(=O)CC(C)(C)CC(C)(C)CC(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)CC3)nc(N)c2cc1OC.
What is the InChIKey of 1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione?
The InChIKey is XNXSDNGMYOUTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N10O6/c1-38(2,21-32(50)46-9-13-48(14-10-46)36-42-26-19-30(54-7)28(52-5)17-24(26)34(40)44-36)23-39(3,4)22-33(51)47-11-15-49(16-12-47)37-43-27-20-31(55-8)29(53-6)18-25(27)35(41)45-37/h17-20H,9-16,21-23H2,1-8H3,(H2,40,42,44)(H2,41,43,45).
What are the key properties of 1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione?
1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione has a molecular weight of 758.93 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione is sourced from PubChem (CID 137398803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).