1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-hydroxypropan-1-one

C30H35N5O4 — CID 90966923

IUPAC1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-hydroxypropan-1-one
SMILESCOc1cc2nc(C(C)(c3ccc[nH]3)C3(c4ccccc4)CCN(C(=O)CCO)CC3)nc(N)c2cc1OC
InChIInChI=1S/C30H35N5O4/c1-29(25-10-7-14-32-25,28-33-22-19-24(39-3)23(38-2)18-21(22)27(31)34-28)30(20-8-5-4-6-9-20)12-15-35(16-13-30)26(37)11-17-36/h4-10,14,18-19,32,36H,11-13,15-17H2,1-3H3,(H2,31,33,34)
InChIKeyZCCAOEXAHJXDHF-UHFFFAOYSA-N
MW529.64 g/mol
LogP3.81
Rot. Bonds8

About 1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-hydroxypropan-1-one

1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-hydroxypropan-1-one (PubChem CID 90966923) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is 1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-hydroxypropan-1-one
PubChem CID90966923
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC Name1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-hydroxypropan-1-one
SMILESCOc1cc2nc(C(C)(c3ccc[nH]3)C3(c4ccccc4)CCN(C(=O)CCO)CC3)nc(N)c2cc1OC
InChIInChI=1S/C30H35N5O4/c1-29(25-10-7-14-32-25,28-33-22-19-24(39-3)23(38-2)18-21(22)27(31)34-28)30(20-8-5-4-6-9-20)12-15-35(16-13-30)26(37)11-17-36/h4-10,14,18-19,32,36H,11-13,15-17H2,1-3H3,(H2,31,33,34)
InChIKeyZCCAOEXAHJXDHF-UHFFFAOYSA-N
XLogP3.81
TPSA126.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 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) is 1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-hydroxypropan-1-one is COc1cc2nc(C(C)(c3ccc[nH]3)C3(c4ccccc4)CCN(C(=O)CCO)CC3)nc(N)c2cc1OC.
What is the InChIKey of 1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-hydroxypropan-1-one?
The InChIKey is ZCCAOEXAHJXDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-29(25-10-7-14-32-25,28-33-22-19-24(39-3)23(38-2)18-21(22)27(31)34-28)30(20-8-5-4-6-9-20)12-15-35(16-13-30)26(37)11-17-36/h4-10,14,18-19,32,36H,11-13,15-17H2,1-3H3,(H2,31,33,34).
What are the key properties of 1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-hydroxypropan-1-one?
1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-hydroxypropan-1-one has a molecular weight of 529.64 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 90966923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).