[(1S,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea

C29H36N2O — CID 153312879

IUPAC[(1S,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea
SMILESC=C(c1ccccc1)[C@@]12CC[C@H](NC(N)=O)C1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C29H36N2O/c1-3-4-5-8-17-24-20-25-26(31-28(30)32)18-19-29(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26H,2-5,8,17-20H2,1H3,(H3,30,31,32)/t25?,26-,29-/m0/s1
InChIKeyXPASWESTQXPXCV-YQVYFVOYSA-N
MW428.62 g/mol
LogP6.96
Rot. Bonds9

About [(1S,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea

[(1S,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea (PubChem CID 153312879) has the molecular formula C29H36N2O and a molecular weight of 428.62 g/mol. Its IUPAC name is [(1S,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea.

Molecular Properties

Compound Name[(1S,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea
PubChem CID153312879
Molecular FormulaC29H36N2O
Molecular Weight428.62 g/mol
Exact Mass428.28
IUPAC Name[(1S,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea
SMILESC=C(c1ccccc1)[C@@]12CC[C@H](NC(N)=O)C1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C29H36N2O/c1-3-4-5-8-17-24-20-25-26(31-28(30)32)18-19-29(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26H,2-5,8,17-20H2,1H3,(H3,30,31,32)/t25?,26-,29-/m0/s1
InChIKeyXPASWESTQXPXCV-YQVYFVOYSA-N
XLogP6.96
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea?
The IUPAC name of [(1S,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea (CID 153312879) is [(1S,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea.
What is the SMILES notation for [(1S,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea?
The canonical SMILES for [(1S,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea is C=C(c1ccccc1)[C@@]12CC[C@H](NC(N)=O)C1CC(CCCCCC)=C2c1ccccc1.
What is the InChIKey of [(1S,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea?
The InChIKey is XPASWESTQXPXCV-YQVYFVOYSA-N. The full InChI is InChI=1S/C29H36N2O/c1-3-4-5-8-17-24-20-25-26(31-28(30)32)18-19-29(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26H,2-5,8,17-20H2,1H3,(H3,30,31,32)/t25?,26-,29-/m0/s1.
What are the key properties of [(1S,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea?
[(1S,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea has a molecular weight of 428.62 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea is sourced from PubChem (CID 153312879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).