N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

C27H31NO — CID 2894871

IUPACN-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCC1(C)C2CCC1(C)C(NC(=O)C1CC3c4ccccc4C1c1ccccc13)C2
InChIInChI=1S/C27H31NO/c1-26(2)16-12-13-27(26,3)23(14-16)28-25(29)22-15-21-17-8-4-6-10-19(17)24(22)20-11-7-5-9-18(20)21/h4-11,16,21-24H,12-15H2,1-3H3,(H,28,29)
InChIKeySPUVSTRSHLYWPN-UHFFFAOYSA-N
MW385.55 g/mol
LogP5.61
Rot. Bonds2

About N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (PubChem CID 2894871) has the molecular formula C27H31NO and a molecular weight of 385.55 g/mol. Its IUPAC name is N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

Molecular Properties

Compound NameN-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
PubChem CID2894871
Molecular FormulaC27H31NO
Molecular Weight385.55 g/mol
Exact Mass385.24
IUPAC NameN-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCC1(C)C2CCC1(C)C(NC(=O)C1CC3c4ccccc4C1c1ccccc13)C2
InChIInChI=1S/C27H31NO/c1-26(2)16-12-13-27(26,3)23(14-16)28-25(29)22-15-21-17-8-4-6-10-19(17)24(22)20-11-7-5-9-18(20)21/h4-11,16,21-24H,12-15H2,1-3H3,(H,28,29)
InChIKeySPUVSTRSHLYWPN-UHFFFAOYSA-N
XLogP5.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The IUPAC name of N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (CID 2894871) is N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.
What is the SMILES notation for N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The canonical SMILES for N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is CC1(C)C2CCC1(C)C(NC(=O)C1CC3c4ccccc4C1c1ccccc13)C2.
What is the InChIKey of N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The InChIKey is SPUVSTRSHLYWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO/c1-26(2)16-12-13-27(26,3)23(14-16)28-25(29)22-15-21-17-8-4-6-10-19(17)24(22)20-11-7-5-9-18(20)21/h4-11,16,21-24H,12-15H2,1-3H3,(H,28,29).
What are the key properties of N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide has a molecular weight of 385.55 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is sourced from PubChem (CID 2894871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).