1-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea

C30H29N3O — CID 53318887

IUPAC1-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cncc(C#CC2CC2)c1
InChIInChI=1S/C30H29N3O/c1-23(2)32-30(34)33(22-29-18-27(19-31-20-29)16-14-25-11-12-25)21-28-10-6-9-26(17-28)15-13-24-7-4-3-5-8-24/h3-10,17-20,23,25H,11-12,21-22H2,1-2H3,(H,32,34)
InChIKeyBIEAORVOZZBQGI-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.36
Rot. Bonds5

About 1-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea

1-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea (PubChem CID 53318887) has the molecular formula C30H29N3O and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea
PubChem CID53318887
Molecular FormulaC30H29N3O
Molecular Weight447.58 g/mol
Exact Mass447.23
IUPAC Name1-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cncc(C#CC2CC2)c1
InChIInChI=1S/C30H29N3O/c1-23(2)32-30(34)33(22-29-18-27(19-31-20-29)16-14-25-11-12-25)21-28-10-6-9-26(17-28)15-13-24-7-4-3-5-8-24/h3-10,17-20,23,25H,11-12,21-22H2,1-2H3,(H,32,34)
InChIKeyBIEAORVOZZBQGI-UHFFFAOYSA-N
XLogP5.36
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea (CID 53318887) is 1-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cncc(C#CC2CC2)c1.
What is the InChIKey of 1-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea?
The InChIKey is BIEAORVOZZBQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O/c1-23(2)32-30(34)33(22-29-18-27(19-31-20-29)16-14-25-11-12-25)21-28-10-6-9-26(17-28)15-13-24-7-4-3-5-8-24/h3-10,17-20,23,25H,11-12,21-22H2,1-2H3,(H,32,34).
What are the key properties of 1-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea?
1-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea has a molecular weight of 447.58 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 53318887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).