1-[4-[3-[(2-cyanophenyl)methyl-methylamino]pyrrolidin-1-yl]phenyl]-3-(6-cyclopentyloxy-3-pyridinyl)urea

C30H34N6O2 — CID 58866952

IUPAC1-[4-[3-[(2-cyanophenyl)methyl-methylamino]pyrrolidin-1-yl]phenyl]-3-(6-cyclopentyloxy-3-pyridinyl)urea
SMILESCN(Cc1ccccc1C#N)C1CCN(c2ccc(NC(=O)Nc3ccc(OC4CCCC4)nc3)cc2)C1
InChIInChI=1S/C30H34N6O2/c1-35(20-23-7-3-2-6-22(23)18-31)27-16-17-36(21-27)26-13-10-24(11-14-26)33-30(37)34-25-12-15-29(32-19-25)38-28-8-4-5-9-28/h2-3,6-7,10-15,19,27-28H,4-5,8-9,16-17,20-21H2,1H3,(H2,33,34,37)
InChIKeyLCDJLICTJFZBOX-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.63
Rot. Bonds8

About 1-[4-[3-[(2-cyanophenyl)methyl-methylamino]pyrrolidin-1-yl]phenyl]-3-(6-cyclopentyloxy-3-pyridinyl)urea

1-[4-[3-[(2-cyanophenyl)methyl-methylamino]pyrrolidin-1-yl]phenyl]-3-(6-cyclopentyloxy-3-pyridinyl)urea (PubChem CID 58866952) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 1-[4-[3-[(2-cyanophenyl)methyl-methylamino]pyrrolidin-1-yl]phenyl]-3-(6-cyclopentyloxy-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[4-[3-[(2-cyanophenyl)methyl-methylamino]pyrrolidin-1-yl]phenyl]-3-(6-cyclopentyloxy-3-pyridinyl)urea
PubChem CID58866952
Molecular FormulaC30H34N6O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC Name1-[4-[3-[(2-cyanophenyl)methyl-methylamino]pyrrolidin-1-yl]phenyl]-3-(6-cyclopentyloxy-3-pyridinyl)urea
SMILESCN(Cc1ccccc1C#N)C1CCN(c2ccc(NC(=O)Nc3ccc(OC4CCCC4)nc3)cc2)C1
InChIInChI=1S/C30H34N6O2/c1-35(20-23-7-3-2-6-22(23)18-31)27-16-17-36(21-27)26-13-10-24(11-14-26)33-30(37)34-25-12-15-29(32-19-25)38-28-8-4-5-9-28/h2-3,6-7,10-15,19,27-28H,4-5,8-9,16-17,20-21H2,1H3,(H2,33,34,37)
InChIKeyLCDJLICTJFZBOX-UHFFFAOYSA-N
XLogP5.63
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(2-cyanophenyl)methyl-methylamino]pyrrolidin-1-yl]phenyl]-3-(6-cyclopentyloxy-3-pyridinyl)urea?
The IUPAC name of 1-[4-[3-[(2-cyanophenyl)methyl-methylamino]pyrrolidin-1-yl]phenyl]-3-(6-cyclopentyloxy-3-pyridinyl)urea (CID 58866952) is 1-[4-[3-[(2-cyanophenyl)methyl-methylamino]pyrrolidin-1-yl]phenyl]-3-(6-cyclopentyloxy-3-pyridinyl)urea.
What is the SMILES notation for 1-[4-[3-[(2-cyanophenyl)methyl-methylamino]pyrrolidin-1-yl]phenyl]-3-(6-cyclopentyloxy-3-pyridinyl)urea?
The canonical SMILES for 1-[4-[3-[(2-cyanophenyl)methyl-methylamino]pyrrolidin-1-yl]phenyl]-3-(6-cyclopentyloxy-3-pyridinyl)urea is CN(Cc1ccccc1C#N)C1CCN(c2ccc(NC(=O)Nc3ccc(OC4CCCC4)nc3)cc2)C1.
What is the InChIKey of 1-[4-[3-[(2-cyanophenyl)methyl-methylamino]pyrrolidin-1-yl]phenyl]-3-(6-cyclopentyloxy-3-pyridinyl)urea?
The InChIKey is LCDJLICTJFZBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-35(20-23-7-3-2-6-22(23)18-31)27-16-17-36(21-27)26-13-10-24(11-14-26)33-30(37)34-25-12-15-29(32-19-25)38-28-8-4-5-9-28/h2-3,6-7,10-15,19,27-28H,4-5,8-9,16-17,20-21H2,1H3,(H2,33,34,37).
What are the key properties of 1-[4-[3-[(2-cyanophenyl)methyl-methylamino]pyrrolidin-1-yl]phenyl]-3-(6-cyclopentyloxy-3-pyridinyl)urea?
1-[4-[3-[(2-cyanophenyl)methyl-methylamino]pyrrolidin-1-yl]phenyl]-3-(6-cyclopentyloxy-3-pyridinyl)urea has a molecular weight of 510.64 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(2-cyanophenyl)methyl-methylamino]pyrrolidin-1-yl]phenyl]-3-(6-cyclopentyloxy-3-pyridinyl)urea is sourced from PubChem (CID 58866952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).