3-benzyl-1-[3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea;molecular hydrogen

C30H42N6O — CID 143350068

IUPAC3-benzyl-1-[3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea;molecular hydrogen
SMILESCc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CCCN(C(=O)NCc1ccccc1)c1ccccc1.[H][H]
InChIInChI=1S/C30H40N6O.H2/c1-22(2)29-33-32-23(3)36(29)28-19-26-15-16-27(20-28)34(26)17-10-18-35(25-13-8-5-9-14-25)30(37)31-21-24-11-6-4-7-12-24;/h4-9,11-14,22,26-28H,10,15-21H2,1-3H3,(H,31,37);1H/t26-,27+,28?;
InChIKeyFGARORFZMQKHBV-HUIWZWKVSA-N
MW502.71 g/mol
LogP5.93
Rot. Bonds9

About 3-benzyl-1-[3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea;molecular hydrogen

3-benzyl-1-[3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea;molecular hydrogen (PubChem CID 143350068) has the molecular formula C30H42N6O and a molecular weight of 502.71 g/mol. Its IUPAC name is 3-benzyl-1-[3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea;molecular hydrogen.

Molecular Properties

Compound Name3-benzyl-1-[3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea;molecular hydrogen
PubChem CID143350068
Molecular FormulaC30H42N6O
Molecular Weight502.71 g/mol
Exact Mass502.34
IUPAC Name3-benzyl-1-[3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea;molecular hydrogen
SMILESCc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CCCN(C(=O)NCc1ccccc1)c1ccccc1.[H][H]
InChIInChI=1S/C30H40N6O.H2/c1-22(2)29-33-32-23(3)36(29)28-19-26-15-16-27(20-28)34(26)17-10-18-35(25-13-8-5-9-14-25)30(37)31-21-24-11-6-4-7-12-24;/h4-9,11-14,22,26-28H,10,15-21H2,1-3H3,(H,31,37);1H/t26-,27+,28?;
InChIKeyFGARORFZMQKHBV-HUIWZWKVSA-N
XLogP5.93
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.71
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-benzyl-1-[3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea;molecular hydrogen with MolForge

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Related Compounds

3-cyclopentyl-1-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea
CID 90777237
N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzamide
CID 71590612
4-[8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 173151545
1-[3-[(1R,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea
CID 15982588
(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine
CID 11245572
1-acetyl-N-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenylpiperidine-4-carboxamide
CID 91551597
tert-butyl N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate
CID 20609980
N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]benzamide
CID 122668161
N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]undec-10-ynamide
CID 176954285
4,4-difluoro-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;phosphoric acid
CID 56925094
3-(4-chlorophenyl)-1-[3-[(1R,5S)-3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(3-fluorophenyl)urea
CID 143350090
N-[(Z)-4-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-2-yl]acetamide
CID 20609975

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea;molecular hydrogen?
The IUPAC name of 3-benzyl-1-[3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea;molecular hydrogen (CID 143350068) is 3-benzyl-1-[3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea;molecular hydrogen.
What is the SMILES notation for 3-benzyl-1-[3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea;molecular hydrogen?
The canonical SMILES for 3-benzyl-1-[3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea;molecular hydrogen is Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CCCN(C(=O)NCc1ccccc1)c1ccccc1.[H][H].
What is the InChIKey of 3-benzyl-1-[3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea;molecular hydrogen?
The InChIKey is FGARORFZMQKHBV-HUIWZWKVSA-N. The full InChI is InChI=1S/C30H40N6O.H2/c1-22(2)29-33-32-23(3)36(29)28-19-26-15-16-27(20-28)34(26)17-10-18-35(25-13-8-5-9-14-25)30(37)31-21-24-11-6-4-7-12-24;/h4-9,11-14,22,26-28H,10,15-21H2,1-3H3,(H,31,37);1H/t26-,27+,28?;.
What are the key properties of 3-benzyl-1-[3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea;molecular hydrogen?
3-benzyl-1-[3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea;molecular hydrogen has a molecular weight of 502.71 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea;molecular hydrogen is sourced from PubChem (CID 143350068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).