N-[(1S,3aR,4S,6S,6aS,9aS,9bS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]formamide

C21H33NO — CID 162892394

IUPACN-[(1S,3aR,4S,6S,6aS,9aS,9bS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]formamide
SMILESC=C1CC[C@H]2[C@H]3[C@H](CC[C@]2(C)NC=O)[C@@H](C)C[C@@H](C=C(C)C)[C@H]13
InChIInChI=1S/C21H33NO/c1-13(2)10-16-11-15(4)17-8-9-21(5,22-12-23)18-7-6-14(3)19(16)20(17)18/h10,12,15-20H,3,6-9,11H2,1-2,4-5H3,(H,22,23)/t15-,16+,17+,18-,19-,20+,21-/m0/s1
InChIKeyJGPUUJQGPXIAOU-QCPSMULASA-N
MW315.50 g/mol
LogP4.72
Rot. Bonds3

About N-[(1S,3aR,4S,6S,6aS,9aS,9bS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]formamide

N-[(1S,3aR,4S,6S,6aS,9aS,9bS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]formamide (PubChem CID 162892394) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is N-[(1S,3aR,4S,6S,6aS,9aS,9bS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]formamide.

Molecular Properties

Compound NameN-[(1S,3aR,4S,6S,6aS,9aS,9bS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]formamide
PubChem CID162892394
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC NameN-[(1S,3aR,4S,6S,6aS,9aS,9bS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]formamide
SMILESC=C1CC[C@H]2[C@H]3[C@H](CC[C@]2(C)NC=O)[C@@H](C)C[C@@H](C=C(C)C)[C@H]13
InChIInChI=1S/C21H33NO/c1-13(2)10-16-11-15(4)17-8-9-21(5,22-12-23)18-7-6-14(3)19(16)20(17)18/h10,12,15-20H,3,6-9,11H2,1-2,4-5H3,(H,22,23)/t15-,16+,17+,18-,19-,20+,21-/m0/s1
InChIKeyJGPUUJQGPXIAOU-QCPSMULASA-N
XLogP4.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3aR,4S,6S,6aS,9aS,9bS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]formamide?
The IUPAC name of N-[(1S,3aR,4S,6S,6aS,9aS,9bS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]formamide (CID 162892394) is N-[(1S,3aR,4S,6S,6aS,9aS,9bS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]formamide.
What is the SMILES notation for N-[(1S,3aR,4S,6S,6aS,9aS,9bS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]formamide?
The canonical SMILES for N-[(1S,3aR,4S,6S,6aS,9aS,9bS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]formamide is C=C1CC[C@H]2[C@H]3[C@H](CC[C@]2(C)NC=O)[C@@H](C)C[C@@H](C=C(C)C)[C@H]13.
What is the InChIKey of N-[(1S,3aR,4S,6S,6aS,9aS,9bS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]formamide?
The InChIKey is JGPUUJQGPXIAOU-QCPSMULASA-N. The full InChI is InChI=1S/C21H33NO/c1-13(2)10-16-11-15(4)17-8-9-21(5,22-12-23)18-7-6-14(3)19(16)20(17)18/h10,12,15-20H,3,6-9,11H2,1-2,4-5H3,(H,22,23)/t15-,16+,17+,18-,19-,20+,21-/m0/s1.
What are the key properties of N-[(1S,3aR,4S,6S,6aS,9aS,9bS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]formamide?
N-[(1S,3aR,4S,6S,6aS,9aS,9bS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]formamide has a molecular weight of 315.50 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3aR,4S,6S,6aS,9aS,9bS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]formamide is sourced from PubChem (CID 162892394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).