N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide

C23H33NO2 — CID 46232506

IUPACN-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide
SMILESCCCCCc1cc(NC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C23H33NO2/c1-6-7-8-9-17-13-20(24-16(3)25)22-18-12-15(2)10-11-19(18)23(4,5)26-21(22)14-17/h12-14,18-19H,6-11H2,1-5H3,(H,24,25)/t18-,19-/m1/s1
InChIKeyFDZCABOEVJFVLY-RTBURBONSA-N
MW355.52 g/mol
LogP5.99
Rot. Bonds5

About N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide

N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide (PubChem CID 46232506) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide.

Molecular Properties

Compound NameN-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide
PubChem CID46232506
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC NameN-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide
SMILESCCCCCc1cc(NC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C23H33NO2/c1-6-7-8-9-17-13-20(24-16(3)25)22-18-12-15(2)10-11-19(18)23(4,5)26-21(22)14-17/h12-14,18-19H,6-11H2,1-5H3,(H,24,25)/t18-,19-/m1/s1
InChIKeyFDZCABOEVJFVLY-RTBURBONSA-N
XLogP5.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,8,8-Trimethyl-8H-pyrano[2,3-h]quinolin-2-ol
CID 395574
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-amine
CID 46232431
(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-amine
CID 46232610
N-((6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-yl)acetamide
CID 46232611
1-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-3-methylurea
CID 46232612
N-((6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-yl)methanesulfonamide
CID 46232638
8-(aminomethyl)-10-propoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 58424912
8-(aminomethyl)-10-ethoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 58425001
8-[(dimethylamino)methyl]-10-propoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 58425014
8-[(dimethylamino)methyl]-10-ethoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 67381233
methyl(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ylcarbamate
CID 46232433
N-((6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-yl)methanesulfonamide
CID 46232434

Frequently Asked Questions

What is the IUPAC name of N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide?
The IUPAC name of N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide (CID 46232506) is N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide.
What is the SMILES notation for N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide?
The canonical SMILES for N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide is CCCCCc1cc(NC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.
What is the InChIKey of N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide?
The InChIKey is FDZCABOEVJFVLY-RTBURBONSA-N. The full InChI is InChI=1S/C23H33NO2/c1-6-7-8-9-17-13-20(24-16(3)25)22-18-12-15(2)10-11-19(18)23(4,5)26-21(22)14-17/h12-14,18-19H,6-11H2,1-5H3,(H,24,25)/t18-,19-/m1/s1.
What are the key properties of N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide?
N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide has a molecular weight of 355.52 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]acetamide is sourced from PubChem (CID 46232506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).