N-[[(1S,4R,14S)-4-methyl-7-propan-2-yl-15-oxatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-trien-12-yl]methyl]cyclopropanamine

C22H31NO — CID 177144117

IUPACN-[[(1S,4R,14S)-4-methyl-7-propan-2-yl-15-oxatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-trien-12-yl]methyl]cyclopropanamine
SMILESCC(C)C1=C2C3=CC=C(CNC4CC4)C[C@@H]4O[C@@]34CC[C@@]2(C)CC1
InChIInChI=1S/C22H31NO/c1-14(2)17-8-9-21(3)10-11-22-18(20(17)21)7-4-15(12-19(22)24-22)13-23-16-5-6-16/h4,7,14,16,19,23H,5-6,8-13H2,1-3H3/t19-,21+,22-/m0/s1
InChIKeyXLNMLBNTKDXLOJ-NNWRFLSQSA-N
MW325.50 g/mol
LogP4.68
Rot. Bonds4

About N-[[(1S,4R,14S)-4-methyl-7-propan-2-yl-15-oxatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-trien-12-yl]methyl]cyclopropanamine

N-[[(1S,4R,14S)-4-methyl-7-propan-2-yl-15-oxatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-trien-12-yl]methyl]cyclopropanamine (PubChem CID 177144117) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is N-[[(1S,4R,14S)-4-methyl-7-propan-2-yl-15-oxatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-trien-12-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[(1S,4R,14S)-4-methyl-7-propan-2-yl-15-oxatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-trien-12-yl]methyl]cyclopropanamine
PubChem CID177144117
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC NameN-[[(1S,4R,14S)-4-methyl-7-propan-2-yl-15-oxatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-trien-12-yl]methyl]cyclopropanamine
SMILESCC(C)C1=C2C3=CC=C(CNC4CC4)C[C@@H]4O[C@@]34CC[C@@]2(C)CC1
InChIInChI=1S/C22H31NO/c1-14(2)17-8-9-21(3)10-11-22-18(20(17)21)7-4-15(12-19(22)24-22)13-23-16-5-6-16/h4,7,14,16,19,23H,5-6,8-13H2,1-3H3/t19-,21+,22-/m0/s1
InChIKeyXLNMLBNTKDXLOJ-NNWRFLSQSA-N
XLogP4.68
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[(1S,4R,14S)-4-methyl-7-propan-2-yl-15-oxatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-trien-12-yl]methyl]cyclopropanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4R,14S)-4-methyl-7-propan-2-yl-15-oxatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-trien-12-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[(1S,4R,14S)-4-methyl-7-propan-2-yl-15-oxatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-trien-12-yl]methyl]cyclopropanamine (CID 177144117) is N-[[(1S,4R,14S)-4-methyl-7-propan-2-yl-15-oxatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-trien-12-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[(1S,4R,14S)-4-methyl-7-propan-2-yl-15-oxatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-trien-12-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[(1S,4R,14S)-4-methyl-7-propan-2-yl-15-oxatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-trien-12-yl]methyl]cyclopropanamine is CC(C)C1=C2C3=CC=C(CNC4CC4)C[C@@H]4O[C@@]34CC[C@@]2(C)CC1.
What is the InChIKey of N-[[(1S,4R,14S)-4-methyl-7-propan-2-yl-15-oxatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-trien-12-yl]methyl]cyclopropanamine?
The InChIKey is XLNMLBNTKDXLOJ-NNWRFLSQSA-N. The full InChI is InChI=1S/C22H31NO/c1-14(2)17-8-9-21(3)10-11-22-18(20(17)21)7-4-15(12-19(22)24-22)13-23-16-5-6-16/h4,7,14,16,19,23H,5-6,8-13H2,1-3H3/t19-,21+,22-/m0/s1.
What are the key properties of N-[[(1S,4R,14S)-4-methyl-7-propan-2-yl-15-oxatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-trien-12-yl]methyl]cyclopropanamine?
N-[[(1S,4R,14S)-4-methyl-7-propan-2-yl-15-oxatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-trien-12-yl]methyl]cyclopropanamine has a molecular weight of 325.50 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4R,14S)-4-methyl-7-propan-2-yl-15-oxatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-trien-12-yl]methyl]cyclopropanamine is sourced from PubChem (CID 177144117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).