1-[3-[(1R,5R)-3-(5-benzyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-methylphenyl)-1-phenylurea

C38H46N6O — CID 15983112

IUPAC1-[3-[(1R,5R)-3-(5-benzyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-methylphenyl)-1-phenylurea
SMILESCc1ccc(NC(=O)N(CCCN2[C@@H]3CC[C@@H]2CC(n2c(C)nc4c2CCN(Cc2ccccc2)C4)C3)c2ccccc2)cc1
InChIInChI=1S/C38H46N6O/c1-28-14-16-31(17-15-28)40-38(45)43(32-12-7-4-8-13-32)22-9-21-42-33-18-19-34(42)25-35(24-33)44-29(2)39-36-27-41(23-20-37(36)44)26-30-10-5-3-6-11-30/h3-8,10-17,33-35H,9,18-27H2,1-2H3,(H,40,45)/t33-,34-/m1/s1
InChIKeyJUCWINIODAKOKY-KKLWWLSJSA-N
MW602.83 g/mol
LogP7.35
Rot. Bonds9

About 1-[3-[(1R,5R)-3-(5-benzyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-methylphenyl)-1-phenylurea

1-[3-[(1R,5R)-3-(5-benzyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-methylphenyl)-1-phenylurea (PubChem CID 15983112) has the molecular formula C38H46N6O and a molecular weight of 602.83 g/mol. Its IUPAC name is 1-[3-[(1R,5R)-3-(5-benzyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-methylphenyl)-1-phenylurea.

Molecular Properties

Compound Name1-[3-[(1R,5R)-3-(5-benzyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-methylphenyl)-1-phenylurea
PubChem CID15983112
Molecular FormulaC38H46N6O
Molecular Weight602.83 g/mol
Exact Mass602.37
IUPAC Name1-[3-[(1R,5R)-3-(5-benzyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-methylphenyl)-1-phenylurea
SMILESCc1ccc(NC(=O)N(CCCN2[C@@H]3CC[C@@H]2CC(n2c(C)nc4c2CCN(Cc2ccccc2)C4)C3)c2ccccc2)cc1
InChIInChI=1S/C38H46N6O/c1-28-14-16-31(17-15-28)40-38(45)43(32-12-7-4-8-13-32)22-9-21-42-33-18-19-34(42)25-35(24-33)44-29(2)39-36-27-41(23-20-37(36)44)26-30-10-5-3-6-11-30/h3-8,10-17,33-35H,9,18-27H2,1-2H3,(H,40,45)/t33-,34-/m1/s1
InChIKeyJUCWINIODAKOKY-KKLWWLSJSA-N
XLogP7.35
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.83
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(1R,5R)-3-(5-benzyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-methylphenyl)-1-phenylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R,5R)-3-(5-benzyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-methylphenyl)-1-phenylurea?
The IUPAC name of 1-[3-[(1R,5R)-3-(5-benzyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-methylphenyl)-1-phenylurea (CID 15983112) is 1-[3-[(1R,5R)-3-(5-benzyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-methylphenyl)-1-phenylurea.
What is the SMILES notation for 1-[3-[(1R,5R)-3-(5-benzyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-methylphenyl)-1-phenylurea?
The canonical SMILES for 1-[3-[(1R,5R)-3-(5-benzyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-methylphenyl)-1-phenylurea is Cc1ccc(NC(=O)N(CCCN2[C@@H]3CC[C@@H]2CC(n2c(C)nc4c2CCN(Cc2ccccc2)C4)C3)c2ccccc2)cc1.
What is the InChIKey of 1-[3-[(1R,5R)-3-(5-benzyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-methylphenyl)-1-phenylurea?
The InChIKey is JUCWINIODAKOKY-KKLWWLSJSA-N. The full InChI is InChI=1S/C38H46N6O/c1-28-14-16-31(17-15-28)40-38(45)43(32-12-7-4-8-13-32)22-9-21-42-33-18-19-34(42)25-35(24-33)44-29(2)39-36-27-41(23-20-37(36)44)26-30-10-5-3-6-11-30/h3-8,10-17,33-35H,9,18-27H2,1-2H3,(H,40,45)/t33-,34-/m1/s1.
What are the key properties of 1-[3-[(1R,5R)-3-(5-benzyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-methylphenyl)-1-phenylurea?
1-[3-[(1R,5R)-3-(5-benzyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-methylphenyl)-1-phenylurea has a molecular weight of 602.83 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R,5R)-3-(5-benzyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-methylphenyl)-1-phenylurea is sourced from PubChem (CID 15983112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).