bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-[1-(naphthalen-2-ylamino)propyl]benzoate

C29H25NO2 — CID 87312936

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-[1-(naphthalen-2-ylamino)propyl]benzoate
SMILESC#Cc1cccc(C(=O)OC)c1C(CC)Nc1ccc2ccccc2c1.c1cc2cc-2c1
InChIInChI=1S/C23H21NO2.C6H4/c1-4-16-11-8-12-20(23(25)26-3)22(16)21(5-2)24-19-14-13-17-9-6-7-10-18(17)15-19;1-2-5-4-6(5)3-1/h1,6-15,21,24H,5H2,2-3H3;1-4H
InChIKeyDZVYSZINSUCXMQ-UHFFFAOYSA-N
MW419.52 g/mol
LogP6.84
Rot. Bonds5

About bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-[1-(naphthalen-2-ylamino)propyl]benzoate

bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-[1-(naphthalen-2-ylamino)propyl]benzoate (PubChem CID 87312936) has the molecular formula C29H25NO2 and a molecular weight of 419.52 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-[1-(naphthalen-2-ylamino)propyl]benzoate.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-[1-(naphthalen-2-ylamino)propyl]benzoate
PubChem CID87312936
Molecular FormulaC29H25NO2
Molecular Weight419.52 g/mol
Exact Mass419.19
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-[1-(naphthalen-2-ylamino)propyl]benzoate
SMILESC#Cc1cccc(C(=O)OC)c1C(CC)Nc1ccc2ccccc2c1.c1cc2cc-2c1
InChIInChI=1S/C23H21NO2.C6H4/c1-4-16-11-8-12-20(23(25)26-3)22(16)21(5-2)24-19-14-13-17-9-6-7-10-18(17)15-19;1-2-5-4-6(5)3-1/h1,6-15,21,24H,5H2,2-3H3;1-4H
InChIKeyDZVYSZINSUCXMQ-UHFFFAOYSA-N
XLogP6.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-[1-(naphthalen-2-ylamino)propyl]benzoate with MolForge

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Related Compounds

bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-fluorobenzoate
CID 118078399
bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate
CID 118078033
bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-amino-3-ethynylbenzoate
CID 87312575
methyl 2-bromo-3-ethynylbenzoate
CID 118078006
(2S)-2-(naphthalen-2-ylamino)pentanoic acid
CID 174375050
N-[1-(1H-imidazol-5-yl)propyl]naphthalen-2-amine
CID 66751967
2-(naphthalen-2-ylamino)-N-prop-2-ynylpropanamide
CID 43420257
methyl 3-(2-ethynylphenyl)benzoate
CID 175646821
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 7-(2-methylpropanoylamino)naphthalene-1-carboxylate
CID 163232905
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4845878
methyl 5-[[(1S)-1-(2,6-dichlorophenyl)-2-hydroxyethyl]amino]-2-nitrobenzoate
CID 100642643

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-[1-(naphthalen-2-ylamino)propyl]benzoate?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-[1-(naphthalen-2-ylamino)propyl]benzoate (CID 87312936) is bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-[1-(naphthalen-2-ylamino)propyl]benzoate.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-[1-(naphthalen-2-ylamino)propyl]benzoate?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-[1-(naphthalen-2-ylamino)propyl]benzoate is C#Cc1cccc(C(=O)OC)c1C(CC)Nc1ccc2ccccc2c1.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-[1-(naphthalen-2-ylamino)propyl]benzoate?
The InChIKey is DZVYSZINSUCXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2.C6H4/c1-4-16-11-8-12-20(23(25)26-3)22(16)21(5-2)24-19-14-13-17-9-6-7-10-18(17)15-19;1-2-5-4-6(5)3-1/h1,6-15,21,24H,5H2,2-3H3;1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-[1-(naphthalen-2-ylamino)propyl]benzoate?
bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-[1-(naphthalen-2-ylamino)propyl]benzoate has a molecular weight of 419.52 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-[1-(naphthalen-2-ylamino)propyl]benzoate is sourced from PubChem (CID 87312936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).