1-benzyl-1-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-3-(5,6,7,8-tetrahydroquinolin-8-yl)urea

C30H31N5O — CID 71050475

IUPAC1-benzyl-1-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-3-(5,6,7,8-tetrahydroquinolin-8-yl)urea
SMILESO=C(NC1CCCc2cccnc21)N(Cc1ccccc1)c1ccc(CNCc2ccccn2)cc1
InChIInChI=1S/C30H31N5O/c36-30(34-28-13-6-10-25-11-7-19-33-29(25)28)35(22-24-8-2-1-3-9-24)27-16-14-23(15-17-27)20-31-21-26-12-4-5-18-32-26/h1-5,7-9,11-12,14-19,28,31H,6,10,13,20-22H2,(H,34,36)
InChIKeyVDFGDFVXFBRQSF-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.56
Rot. Bonds8

About 1-benzyl-1-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-3-(5,6,7,8-tetrahydroquinolin-8-yl)urea

1-benzyl-1-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-3-(5,6,7,8-tetrahydroquinolin-8-yl)urea (PubChem CID 71050475) has the molecular formula C30H31N5O and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-benzyl-1-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-3-(5,6,7,8-tetrahydroquinolin-8-yl)urea.

Molecular Properties

Compound Name1-benzyl-1-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-3-(5,6,7,8-tetrahydroquinolin-8-yl)urea
PubChem CID71050475
Molecular FormulaC30H31N5O
Molecular Weight477.61 g/mol
Exact Mass477.25
IUPAC Name1-benzyl-1-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-3-(5,6,7,8-tetrahydroquinolin-8-yl)urea
SMILESO=C(NC1CCCc2cccnc21)N(Cc1ccccc1)c1ccc(CNCc2ccccn2)cc1
InChIInChI=1S/C30H31N5O/c36-30(34-28-13-6-10-25-11-7-19-33-29(25)28)35(22-24-8-2-1-3-9-24)27-16-14-23(15-17-27)20-31-21-26-12-4-5-18-32-26/h1-5,7-9,11-12,14-19,28,31H,6,10,13,20-22H2,(H,34,36)
InChIKeyVDFGDFVXFBRQSF-UHFFFAOYSA-N
XLogP5.56
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-3-(5,6,7,8-tetrahydroquinolin-8-yl)urea?
The IUPAC name of 1-benzyl-1-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-3-(5,6,7,8-tetrahydroquinolin-8-yl)urea (CID 71050475) is 1-benzyl-1-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-3-(5,6,7,8-tetrahydroquinolin-8-yl)urea.
What is the SMILES notation for 1-benzyl-1-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-3-(5,6,7,8-tetrahydroquinolin-8-yl)urea?
The canonical SMILES for 1-benzyl-1-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-3-(5,6,7,8-tetrahydroquinolin-8-yl)urea is O=C(NC1CCCc2cccnc21)N(Cc1ccccc1)c1ccc(CNCc2ccccn2)cc1.
What is the InChIKey of 1-benzyl-1-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-3-(5,6,7,8-tetrahydroquinolin-8-yl)urea?
The InChIKey is VDFGDFVXFBRQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O/c36-30(34-28-13-6-10-25-11-7-19-33-29(25)28)35(22-24-8-2-1-3-9-24)27-16-14-23(15-17-27)20-31-21-26-12-4-5-18-32-26/h1-5,7-9,11-12,14-19,28,31H,6,10,13,20-22H2,(H,34,36).
What are the key properties of 1-benzyl-1-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-3-(5,6,7,8-tetrahydroquinolin-8-yl)urea?
1-benzyl-1-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-3-(5,6,7,8-tetrahydroquinolin-8-yl)urea has a molecular weight of 477.61 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-3-(5,6,7,8-tetrahydroquinolin-8-yl)urea is sourced from PubChem (CID 71050475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).