1-[(4-tert-butylphenyl)-phenylmethyl]-3-isoquinolin-5-ylurea

C27H27N3O — CID 24768198

IUPAC1-[(4-tert-butylphenyl)-phenylmethyl]-3-isoquinolin-5-ylurea
SMILESCC(C)(C)c1ccc(C(NC(=O)Nc2cccc3cnccc23)c2ccccc2)cc1
InChIInChI=1S/C27H27N3O/c1-27(2,3)22-14-12-20(13-15-22)25(19-8-5-4-6-9-19)30-26(31)29-24-11-7-10-21-18-28-17-16-23(21)24/h4-18,25H,1-3H3,(H2,29,30,31)
InChIKeyDEWCFRDHQWMXET-UHFFFAOYSA-N
MW409.53 g/mol
LogP6.44
Rot. Bonds4

About 1-[(4-tert-butylphenyl)-phenylmethyl]-3-isoquinolin-5-ylurea

1-[(4-tert-butylphenyl)-phenylmethyl]-3-isoquinolin-5-ylurea (PubChem CID 24768198) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)-phenylmethyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)-phenylmethyl]-3-isoquinolin-5-ylurea
PubChem CID24768198
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name1-[(4-tert-butylphenyl)-phenylmethyl]-3-isoquinolin-5-ylurea
SMILESCC(C)(C)c1ccc(C(NC(=O)Nc2cccc3cnccc23)c2ccccc2)cc1
InChIInChI=1S/C27H27N3O/c1-27(2,3)22-14-12-20(13-15-22)25(19-8-5-4-6-9-19)30-26(31)29-24-11-7-10-21-18-28-17-16-23(21)24/h4-18,25H,1-3H3,(H2,29,30,31)
InChIKeyDEWCFRDHQWMXET-UHFFFAOYSA-N
XLogP6.44
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)-phenylmethyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[(4-tert-butylphenyl)-phenylmethyl]-3-isoquinolin-5-ylurea (CID 24768198) is 1-[(4-tert-butylphenyl)-phenylmethyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)-phenylmethyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[(4-tert-butylphenyl)-phenylmethyl]-3-isoquinolin-5-ylurea is CC(C)(C)c1ccc(C(NC(=O)Nc2cccc3cnccc23)c2ccccc2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)-phenylmethyl]-3-isoquinolin-5-ylurea?
The InChIKey is DEWCFRDHQWMXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O/c1-27(2,3)22-14-12-20(13-15-22)25(19-8-5-4-6-9-19)30-26(31)29-24-11-7-10-21-18-28-17-16-23(21)24/h4-18,25H,1-3H3,(H2,29,30,31).
What are the key properties of 1-[(4-tert-butylphenyl)-phenylmethyl]-3-isoquinolin-5-ylurea?
1-[(4-tert-butylphenyl)-phenylmethyl]-3-isoquinolin-5-ylurea has a molecular weight of 409.53 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)-phenylmethyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 24768198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).