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

C30H36N6O3 — CID 90992139

IUPAC3-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]propan-1-one
SMILESCOc1cc2nc(C(C)(c3ccc[nH]3)C3(c4ccccc4)CCN(C(=O)CCN)CC3)nc(N)c2cc1OC
InChIInChI=1S/C30H36N6O3/c1-29(25-10-7-15-33-25,28-34-22-19-24(39-3)23(38-2)18-21(22)27(32)35-28)30(20-8-5-4-6-9-20)12-16-36(17-13-30)26(37)11-14-31/h4-10,15,18-19,33H,11-14,16-17,31H2,1-3H3,(H2,32,34,35)
InChIKeyCWHWEFCMFSXZHG-UHFFFAOYSA-N
MW528.66 g/mol
LogP3.77
Rot. Bonds8

About 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

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 (PubChem CID 90992139) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]propan-1-one
PubChem CID90992139
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC Name3-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]propan-1-one
SMILESCOc1cc2nc(C(C)(c3ccc[nH]3)C3(c4ccccc4)CCN(C(=O)CCN)CC3)nc(N)c2cc1OC
InChIInChI=1S/C30H36N6O3/c1-29(25-10-7-15-33-25,28-34-22-19-24(39-3)23(38-2)18-21(22)27(32)35-28)30(20-8-5-4-6-9-20)12-16-36(17-13-30)26(37)11-14-31/h4-10,15,18-19,33H,11-14,16-17,31H2,1-3H3,(H2,32,34,35)
InChIKeyCWHWEFCMFSXZHG-UHFFFAOYSA-N
XLogP3.77
TPSA132.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2nc(C(C)(c3ccc[nH]3)C3(c4ccccc4)CCN(C(=O)CCN)CC3)nc(N)c2cc1OC.
What is the InChIKey of 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?
The InChIKey is CWHWEFCMFSXZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-29(25-10-7-15-33-25,28-34-22-19-24(39-3)23(38-2)18-21(22)27(32)35-28)30(20-8-5-4-6-9-20)12-16-36(17-13-30)26(37)11-14-31/h4-10,15,18-19,33H,11-14,16-17,31H2,1-3H3,(H2,32,34,35).
What are the key properties of 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?
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 has a molecular weight of 528.66 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90992139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).