benzyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(3-fluoro-4-methylphenyl)piperidine-1-carboxylate

C29H28FN5O3 — CID 66714921

IUPACbenzyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(3-fluoro-4-methylphenyl)piperidine-1-carboxylate
SMILESCc1ccc(C2CCN(C(=O)OCc3ccccc3)CC2Nc2ncnc3c(C(N)=O)cccc23)cc1F
InChIInChI=1S/C29H28FN5O3/c1-18-10-11-20(14-24(18)30)21-12-13-35(29(37)38-16-19-6-3-2-4-7-19)15-25(21)34-28-23-9-5-8-22(27(31)36)26(23)32-17-33-28/h2-11,14,17,21,25H,12-13,15-16H2,1H3,(H2,31,36)(H,32,33,34)
InChIKeyCAROYFJNPXDKMQ-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.78
Rot. Bonds6

About benzyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(3-fluoro-4-methylphenyl)piperidine-1-carboxylate

benzyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(3-fluoro-4-methylphenyl)piperidine-1-carboxylate (PubChem CID 66714921) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is benzyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(3-fluoro-4-methylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(3-fluoro-4-methylphenyl)piperidine-1-carboxylate
PubChem CID66714921
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC Namebenzyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(3-fluoro-4-methylphenyl)piperidine-1-carboxylate
SMILESCc1ccc(C2CCN(C(=O)OCc3ccccc3)CC2Nc2ncnc3c(C(N)=O)cccc23)cc1F
InChIInChI=1S/C29H28FN5O3/c1-18-10-11-20(14-24(18)30)21-12-13-35(29(37)38-16-19-6-3-2-4-7-19)15-25(21)34-28-23-9-5-8-22(27(31)36)26(23)32-17-33-28/h2-11,14,17,21,25H,12-13,15-16H2,1H3,(H2,31,36)(H,32,33,34)
InChIKeyCAROYFJNPXDKMQ-UHFFFAOYSA-N
XLogP4.78
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(3-fluoro-4-methylphenyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(3-fluoro-4-methylphenyl)piperidine-1-carboxylate (CID 66714921) is benzyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(3-fluoro-4-methylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(3-fluoro-4-methylphenyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(3-fluoro-4-methylphenyl)piperidine-1-carboxylate is Cc1ccc(C2CCN(C(=O)OCc3ccccc3)CC2Nc2ncnc3c(C(N)=O)cccc23)cc1F.
What is the InChIKey of benzyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(3-fluoro-4-methylphenyl)piperidine-1-carboxylate?
The InChIKey is CAROYFJNPXDKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-18-10-11-20(14-24(18)30)21-12-13-35(29(37)38-16-19-6-3-2-4-7-19)15-25(21)34-28-23-9-5-8-22(27(31)36)26(23)32-17-33-28/h2-11,14,17,21,25H,12-13,15-16H2,1H3,(H2,31,36)(H,32,33,34).
What are the key properties of benzyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(3-fluoro-4-methylphenyl)piperidine-1-carboxylate?
benzyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(3-fluoro-4-methylphenyl)piperidine-1-carboxylate has a molecular weight of 513.57 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(3-fluoro-4-methylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 66714921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).