1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one

C28H37N5O4 — CID 18540763

IUPAC1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCOc1cc2nc(N(C)CC3(c4ccccc4)CCN(C(=O)C(C)(C)CO)CC3)nc(N)c2cc1OC
InChIInChI=1S/C28H37N5O4/c1-27(2,18-34)25(35)33-13-11-28(12-14-33,19-9-7-6-8-10-19)17-32(3)26-30-21-16-23(37-5)22(36-4)15-20(21)24(29)31-26/h6-10,15-16,34H,11-14,17-18H2,1-5H3,(H2,29,30,31)
InChIKeyWUCGVURRLQSDRH-UHFFFAOYSA-N
MW507.64 g/mol
LogP3.24
Rot. Bonds8

About 1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one

1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one (PubChem CID 18540763) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is 1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
PubChem CID18540763
Molecular FormulaC28H37N5O4
Molecular Weight507.64 g/mol
Exact Mass507.28
IUPAC Name1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCOc1cc2nc(N(C)CC3(c4ccccc4)CCN(C(=O)C(C)(C)CO)CC3)nc(N)c2cc1OC
InChIInChI=1S/C28H37N5O4/c1-27(2,18-34)25(35)33-13-11-28(12-14-33,19-9-7-6-8-10-19)17-32(3)26-30-21-16-23(37-5)22(36-4)15-20(21)24(29)31-26/h6-10,15-16,34H,11-14,17-18H2,1-5H3,(H2,29,30,31)
InChIKeyWUCGVURRLQSDRH-UHFFFAOYSA-N
XLogP3.24
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]propan-1-one
CID 18540724
carbamoyl 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidine-1-carboxylate
CID 91254220
[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-cyclopentylmethanone
CID 18540710
4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 18540734
2-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxypropanal
CID 175236746
6,7-dimethoxy-2-N-methyl-2-N-[(4-phenylpiperidin-4-yl)methyl]quinazoline-2,4-diamine
CID 11486612
2-N-[[1-[(2,4-dimethylphenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine
CID 91206970
2-N-[[4-(4-fluorophenyl)piperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine
CID 91225306
1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-hydroxypropan-1-one
CID 90966923
2-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]ethanone
CID 90899359
3-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-methylbutan-1-one
CID 91522551
3-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]propan-1-one
CID 90992139

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one (CID 18540763) is 1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one is COc1cc2nc(N(C)CC3(c4ccccc4)CCN(C(=O)C(C)(C)CO)CC3)nc(N)c2cc1OC.
What is the InChIKey of 1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The InChIKey is WUCGVURRLQSDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-27(2,18-34)25(35)33-13-11-28(12-14-33,19-9-7-6-8-10-19)17-32(3)26-30-21-16-23(37-5)22(36-4)15-20(21)24(29)31-26/h6-10,15-16,34H,11-14,17-18H2,1-5H3,(H2,29,30,31).
What are the key properties of 1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one has a molecular weight of 507.64 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one is sourced from PubChem (CID 18540763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).