cyclohexanamine;10-(2-methylpropyl)-5-phenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxamide

C27H40N2O — CID 162525712

IUPACcyclohexanamine;10-(2-methylpropyl)-5-phenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxamide
SMILESCC(C)CC1C2CC3(C(N)=O)CC4(c5ccccc5)CC1C34C2.NC1CCCCC1
InChIInChI=1S/C21H27NO.C6H13N/c1-13(2)8-16-14-9-20(18(22)23)12-19(15-6-4-3-5-7-15)11-17(16)21(19,20)10-14;7-6-4-2-1-3-5-6/h3-7,13-14,16-17H,8-12H2,1-2H3,(H2,22,23);6H,1-5,7H2
InChIKeyRARBVXMTRKNLKR-UHFFFAOYSA-N
MW408.63 g/mol
LogP5.17
Rot. Bonds4

About cyclohexanamine;10-(2-methylpropyl)-5-phenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxamide

cyclohexanamine;10-(2-methylpropyl)-5-phenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxamide (PubChem CID 162525712) has the molecular formula C27H40N2O and a molecular weight of 408.63 g/mol. Its IUPAC name is cyclohexanamine;10-(2-methylpropyl)-5-phenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxamide.

Molecular Properties

Compound Namecyclohexanamine;10-(2-methylpropyl)-5-phenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxamide
PubChem CID162525712
Molecular FormulaC27H40N2O
Molecular Weight408.63 g/mol
Exact Mass408.31
IUPAC Namecyclohexanamine;10-(2-methylpropyl)-5-phenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxamide
SMILESCC(C)CC1C2CC3(C(N)=O)CC4(c5ccccc5)CC1C34C2.NC1CCCCC1
InChIInChI=1S/C21H27NO.C6H13N/c1-13(2)8-16-14-9-20(18(22)23)12-19(15-6-4-3-5-7-15)11-17(16)21(19,20)10-14;7-6-4-2-1-3-5-6/h3-7,13-14,16-17H,8-12H2,1-2H3,(H2,22,23);6H,1-5,7H2
InChIKeyRARBVXMTRKNLKR-UHFFFAOYSA-N
XLogP5.17
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;10-(2-methylpropyl)-5-phenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxamide?
The IUPAC name of cyclohexanamine;10-(2-methylpropyl)-5-phenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxamide (CID 162525712) is cyclohexanamine;10-(2-methylpropyl)-5-phenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxamide.
What is the SMILES notation for cyclohexanamine;10-(2-methylpropyl)-5-phenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxamide?
The canonical SMILES for cyclohexanamine;10-(2-methylpropyl)-5-phenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxamide is CC(C)CC1C2CC3(C(N)=O)CC4(c5ccccc5)CC1C34C2.NC1CCCCC1.
What is the InChIKey of cyclohexanamine;10-(2-methylpropyl)-5-phenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxamide?
The InChIKey is RARBVXMTRKNLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO.C6H13N/c1-13(2)8-16-14-9-20(18(22)23)12-19(15-6-4-3-5-7-15)11-17(16)21(19,20)10-14;7-6-4-2-1-3-5-6/h3-7,13-14,16-17H,8-12H2,1-2H3,(H2,22,23);6H,1-5,7H2.
What are the key properties of cyclohexanamine;10-(2-methylpropyl)-5-phenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxamide?
cyclohexanamine;10-(2-methylpropyl)-5-phenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxamide has a molecular weight of 408.63 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;10-(2-methylpropyl)-5-phenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxamide is sourced from PubChem (CID 162525712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).