4-[7-[6-(diethylamino)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

C33H46N6O7 — CID 11534700

IUPAC4-[7-[6-(diethylamino)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCCN(CC)C(=O)CC(O)CC(O)COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC
InChIInChI=1S/C33H46N6O7/c1-6-37(7-2)31(42)17-24(40)16-25(41)20-45-30-19-28-27(18-29(30)44-5)32(35-21-34-28)38-12-14-39(15-13-38)33(43)36-23-8-10-26(11-9-23)46-22(3)4/h8-11,18-19,21-22,24-25,40-41H,6-7,12-17,20H2,1-5H3,(H,36,43)
InChIKeyRKINSUWOWOYYCI-UHFFFAOYSA-N
MW638.77 g/mol
LogP3.53
Rot. Bonds14

About 4-[7-[6-(diethylamino)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

4-[7-[6-(diethylamino)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 11534700) has the molecular formula C33H46N6O7 and a molecular weight of 638.77 g/mol. Its IUPAC name is 4-[7-[6-(diethylamino)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[7-[6-(diethylamino)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
PubChem CID11534700
Molecular FormulaC33H46N6O7
Molecular Weight638.77 g/mol
Exact Mass638.34
IUPAC Name4-[7-[6-(diethylamino)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCCN(CC)C(=O)CC(O)CC(O)COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC
InChIInChI=1S/C33H46N6O7/c1-6-37(7-2)31(42)17-24(40)16-25(41)20-45-30-19-28-27(18-29(30)44-5)32(35-21-34-28)38-12-14-39(15-13-38)33(43)36-23-8-10-26(11-9-23)46-22(3)4/h8-11,18-19,21-22,24-25,40-41H,6-7,12-17,20H2,1-5H3,(H,36,43)
InChIKeyRKINSUWOWOYYCI-UHFFFAOYSA-N
XLogP3.53
TPSA149.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.77
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

4-(7-ethoxy-6-methoxyquinazolin-4-yl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 10115819
4-(6-methoxy-7-prop-2-ynoxyquinazolin-4-yl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 10184004
6-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoic acid
CID 11599238
N-(4-butoxyphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707356
4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 11015336
4-[6-(2-methoxyethoxy)-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 10210632
N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707383
4-(6-methoxy-7-propoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 11752632
4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(2-methoxyphenoxy)phenyl]piperazine-1-carboxamide
CID 10973305
2-hydroxypropane-1,2,3-tricarboxylic acid;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 71584894
1-(6,7-dimethoxyquinazolin-4-yl)-N-(4-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 58770571
N-[4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide;4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 87987429

Frequently Asked Questions

What is the IUPAC name of 4-[7-[6-(diethylamino)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[7-[6-(diethylamino)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 11534700) is 4-[7-[6-(diethylamino)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[7-[6-(diethylamino)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[7-[6-(diethylamino)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is CCN(CC)C(=O)CC(O)CC(O)COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC.
What is the InChIKey of 4-[7-[6-(diethylamino)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The InChIKey is RKINSUWOWOYYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N6O7/c1-6-37(7-2)31(42)17-24(40)16-25(41)20-45-30-19-28-27(18-29(30)44-5)32(35-21-34-28)38-12-14-39(15-13-38)33(43)36-23-8-10-26(11-9-23)46-22(3)4/h8-11,18-19,21-22,24-25,40-41H,6-7,12-17,20H2,1-5H3,(H,36,43).
What are the key properties of 4-[7-[6-(diethylamino)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
4-[7-[6-(diethylamino)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 638.77 g/mol, XLogP of 3.53, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[6-(diethylamino)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 11534700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).