N-[(6-methoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide

C23H34N2O2 — CID 177144297

IUPACN-[(6-methoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide
SMILESCOC1CC(CNC(=O)C2CN2)=CC=C2C3=C(C(C)C)CCC3(C)CCC21
InChIInChI=1S/C23H34N2O2/c1-14(2)16-7-9-23(3)10-8-17-18(21(16)23)6-5-15(11-20(17)27-4)12-25-22(26)19-13-24-19/h5-6,14,17,19-20,24H,7-13H2,1-4H3,(H,25,26)
InChIKeyKTLUUZHTEAOZFG-UHFFFAOYSA-N
MW370.54 g/mol
LogP3.51
Rot. Bonds5

About N-[(6-methoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide

N-[(6-methoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide (PubChem CID 177144297) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is N-[(6-methoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide.

Molecular Properties

Compound NameN-[(6-methoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide
PubChem CID177144297
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC NameN-[(6-methoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide
SMILESCOC1CC(CNC(=O)C2CN2)=CC=C2C3=C(C(C)C)CCC3(C)CCC21
InChIInChI=1S/C23H34N2O2/c1-14(2)16-7-9-23(3)10-8-17-18(21(16)23)6-5-15(11-20(17)27-4)12-25-22(26)19-13-24-19/h5-6,14,17,19-20,24H,7-13H2,1-4H3,(H,25,26)
InChIKeyKTLUUZHTEAOZFG-UHFFFAOYSA-N
XLogP3.51
TPSA60.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide?
The IUPAC name of N-[(6-methoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide (CID 177144297) is N-[(6-methoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide.
What is the SMILES notation for N-[(6-methoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide?
The canonical SMILES for N-[(6-methoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide is COC1CC(CNC(=O)C2CN2)=CC=C2C3=C(C(C)C)CCC3(C)CCC21.
What is the InChIKey of N-[(6-methoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide?
The InChIKey is KTLUUZHTEAOZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-14(2)16-7-9-23(3)10-8-17-18(21(16)23)6-5-15(11-20(17)27-4)12-25-22(26)19-13-24-19/h5-6,14,17,19-20,24H,7-13H2,1-4H3,(H,25,26).
What are the key properties of N-[(6-methoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide?
N-[(6-methoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide has a molecular weight of 370.54 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide is sourced from PubChem (CID 177144297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).