1-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazoline-6-carbonitrile

C27H28N4O5 — CID 59587217

IUPAC1-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazoline-6-carbonitrile
SMILESCOc1ccc(Cn2c(=O)c3cc(C#N)ccc3n(C3CCCN(C(=O)C4CC4)C3)c2=O)cc1OC
InChIInChI=1S/C27H28N4O5/c1-35-23-10-6-18(13-24(23)36-2)15-30-26(33)21-12-17(14-28)5-9-22(21)31(27(30)34)20-4-3-11-29(16-20)25(32)19-7-8-19/h5-6,9-10,12-13,19-20H,3-4,7-8,11,15-16H2,1-2H3
InChIKeyBFJCMBVPAYEXSU-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.67
Rot. Bonds6

About 1-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazoline-6-carbonitrile

1-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazoline-6-carbonitrile (PubChem CID 59587217) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is 1-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazoline-6-carbonitrile.

Molecular Properties

Compound Name1-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazoline-6-carbonitrile
PubChem CID59587217
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name1-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazoline-6-carbonitrile
SMILESCOc1ccc(Cn2c(=O)c3cc(C#N)ccc3n(C3CCCN(C(=O)C4CC4)C3)c2=O)cc1OC
InChIInChI=1S/C27H28N4O5/c1-35-23-10-6-18(13-24(23)36-2)15-30-26(33)21-12-17(14-28)5-9-22(21)31(27(30)34)20-4-3-11-29(16-20)25(32)19-7-8-19/h5-6,9-10,12-13,19-20H,3-4,7-8,11,15-16H2,1-2H3
InChIKeyBFJCMBVPAYEXSU-UHFFFAOYSA-N
XLogP2.67
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazoline-6-carbonitrile?
The IUPAC name of 1-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazoline-6-carbonitrile (CID 59587217) is 1-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazoline-6-carbonitrile.
What is the SMILES notation for 1-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazoline-6-carbonitrile?
The canonical SMILES for 1-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazoline-6-carbonitrile is COc1ccc(Cn2c(=O)c3cc(C#N)ccc3n(C3CCCN(C(=O)C4CC4)C3)c2=O)cc1OC.
What is the InChIKey of 1-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazoline-6-carbonitrile?
The InChIKey is BFJCMBVPAYEXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-35-23-10-6-18(13-24(23)36-2)15-30-26(33)21-12-17(14-28)5-9-22(21)31(27(30)34)20-4-3-11-29(16-20)25(32)19-7-8-19/h5-6,9-10,12-13,19-20H,3-4,7-8,11,15-16H2,1-2H3.
What are the key properties of 1-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazoline-6-carbonitrile?
1-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazoline-6-carbonitrile has a molecular weight of 488.54 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazoline-6-carbonitrile is sourced from PubChem (CID 59587217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).