1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]phenyl]methyl]phenyl]urea

C31H40N4O2 — CID 98153955

IUPAC1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESO=C(NC[C@@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccc(Cc2ccc(NC(=O)NC[C@@H]3C[C@@H]4CC[C@@H]3C4)cc2)cc1
InChIInChI=1S/C31H40N4O2/c36-30(32-18-26-16-22-1-7-24(26)14-22)34-28-9-3-20(4-10-28)13-21-5-11-29(12-6-21)35-31(37)33-19-27-17-23-2-8-25(27)15-23/h3-6,9-12,22-27H,1-2,7-8,13-19H2,(H2,32,34,36)(H2,33,35,37)/t22-,23-,24-,25-,26+,27+/m1/s1
InChIKeySUQJRKPTMFBZRG-QJCWEMJFSA-N
MW500.69 g/mol
LogP6.39
Rot. Bonds8

About 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]phenyl]methyl]phenyl]urea

1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]phenyl]methyl]phenyl]urea (PubChem CID 98153955) has the molecular formula C31H40N4O2 and a molecular weight of 500.69 g/mol. Its IUPAC name is 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]phenyl]methyl]phenyl]urea
PubChem CID98153955
Molecular FormulaC31H40N4O2
Molecular Weight500.69 g/mol
Exact Mass500.32
IUPAC Name1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESO=C(NC[C@@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccc(Cc2ccc(NC(=O)NC[C@@H]3C[C@@H]4CC[C@@H]3C4)cc2)cc1
InChIInChI=1S/C31H40N4O2/c36-30(32-18-26-16-22-1-7-24(26)14-22)34-28-9-3-20(4-10-28)13-21-5-11-29(12-6-21)35-31(37)33-19-27-17-23-2-8-25(27)15-23/h3-6,9-12,22-27H,1-2,7-8,13-19H2,(H2,32,34,36)(H2,33,35,37)/t22-,23-,24-,25-,26+,27+/m1/s1
InChIKeySUQJRKPTMFBZRG-QJCWEMJFSA-N
XLogP6.39
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]phenyl]methyl]phenyl]urea with MolForge

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Related Compounds

1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(4-fluorophenyl)urea
CID 43835669
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylurea
CID 4682793
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(3,4-dichlorophenyl)urea
CID 98157357
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]-4-methylphenyl]urea
CID 98153440
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 98588277
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-phenylthiourea
CID 40547896
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylthiourea
CID 18530094
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea
CID 40648977
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea
CID 40648978
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-difluorophenyl)urea
CID 124922617
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]butyl]urea
CID 124546515
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea
CID 27276337

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]phenyl]methyl]phenyl]urea?
The IUPAC name of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]phenyl]methyl]phenyl]urea (CID 98153955) is 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]phenyl]methyl]phenyl]urea is O=C(NC[C@@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccc(Cc2ccc(NC(=O)NC[C@@H]3C[C@@H]4CC[C@@H]3C4)cc2)cc1.
What is the InChIKey of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]phenyl]methyl]phenyl]urea?
The InChIKey is SUQJRKPTMFBZRG-QJCWEMJFSA-N. The full InChI is InChI=1S/C31H40N4O2/c36-30(32-18-26-16-22-1-7-24(26)14-22)34-28-9-3-20(4-10-28)13-21-5-11-29(12-6-21)35-31(37)33-19-27-17-23-2-8-25(27)15-23/h3-6,9-12,22-27H,1-2,7-8,13-19H2,(H2,32,34,36)(H2,33,35,37)/t22-,23-,24-,25-,26+,27+/m1/s1.
What are the key properties of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]phenyl]methyl]phenyl]urea?
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]phenyl]methyl]phenyl]urea has a molecular weight of 500.69 g/mol, XLogP of 6.39, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]phenyl]methyl]phenyl]urea is sourced from PubChem (CID 98153955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).