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

C22H32N2O2 — CID 177144307

IUPACN-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide
SMILESCC(C)C1=C2C3=CC=C(CNC(=O)C4CN4)CC(O)C3CCC2(C)CC1
InChIInChI=1S/C22H32N2O2/c1-13(2)15-6-8-22(3)9-7-16-17(20(15)22)5-4-14(10-19(16)25)11-24-21(26)18-12-23-18/h4-5,13,16,18-19,23,25H,6-12H2,1-3H3,(H,24,26)
InChIKeyVIMBBMGXEUTQGQ-UHFFFAOYSA-N
MW356.51 g/mol
LogP2.85
Rot. Bonds4

About N-[(6-hydroxy-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-hydroxy-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 177144307) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is N-[(6-hydroxy-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-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide
PubChem CID177144307
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC NameN-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide
SMILESCC(C)C1=C2C3=CC=C(CNC(=O)C4CN4)CC(O)C3CCC2(C)CC1
InChIInChI=1S/C22H32N2O2/c1-13(2)15-6-8-22(3)9-7-16-17(20(15)22)5-4-14(10-19(16)25)11-24-21(26)18-12-23-18/h4-5,13,16,18-19,23,25H,6-12H2,1-3H3,(H,24,26)
InChIKeyVIMBBMGXEUTQGQ-UHFFFAOYSA-N
XLogP2.85
TPSA71.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

2-amino-N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]propanamide
CID 177144148
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
2-amino-N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]acetamide
CID 177144313

Frequently Asked Questions

What is the IUPAC name of N-[(6-hydroxy-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-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide (CID 177144307) is N-[(6-hydroxy-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-hydroxy-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-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide is CC(C)C1=C2C3=CC=C(CNC(=O)C4CN4)CC(O)C3CCC2(C)CC1.
What is the InChIKey of N-[(6-hydroxy-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 VIMBBMGXEUTQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-13(2)15-6-8-22(3)9-7-16-17(20(15)22)5-4-14(10-19(16)25)11-24-21(26)18-12-23-18/h4-5,13,16,18-19,23,25H,6-12H2,1-3H3,(H,24,26).
What are the key properties of N-[(6-hydroxy-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-hydroxy-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 356.51 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-hydroxy-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 177144307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).