N-[(1S,2S)-2-aminocyclohexyl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

C16H18N2O — CID 141292820

IUPACN-[(1S,2S)-2-aminocyclohexyl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESN[C@H]1CCCC[C@@H]1NC(=O)C1=C2C=C3CC3=C2C=C1
InChIInChI=1S/C16H18N2O/c17-14-3-1-2-4-15(14)18-16(19)11-6-5-10-12-7-9(12)8-13(10)11/h5-6,8,14-15H,1-4,7,17H2,(H,18,19)/t14-,15-/m0/s1
InChIKeyHGUFGQNBEVDRDK-GJZGRUSLSA-N
MW254.33 g/mol
LogP1.88
Rot. Bonds2

About N-[(1S,2S)-2-aminocyclohexyl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

N-[(1S,2S)-2-aminocyclohexyl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (PubChem CID 141292820) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is N-[(1S,2S)-2-aminocyclohexyl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-aminocyclohexyl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
PubChem CID141292820
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC NameN-[(1S,2S)-2-aminocyclohexyl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESN[C@H]1CCCC[C@@H]1NC(=O)C1=C2C=C3CC3=C2C=C1
InChIInChI=1S/C16H18N2O/c17-14-3-1-2-4-15(14)18-16(19)11-6-5-10-12-7-9(12)8-13(10)11/h5-6,8,14-15H,1-4,7,17H2,(H,18,19)/t14-,15-/m0/s1
InChIKeyHGUFGQNBEVDRDK-GJZGRUSLSA-N
XLogP1.88
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-aminocyclohexyl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The IUPAC name of N-[(1S,2S)-2-aminocyclohexyl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (CID 141292820) is N-[(1S,2S)-2-aminocyclohexyl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-aminocyclohexyl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-aminocyclohexyl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is N[C@H]1CCCC[C@@H]1NC(=O)C1=C2C=C3CC3=C2C=C1.
What is the InChIKey of N-[(1S,2S)-2-aminocyclohexyl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The InChIKey is HGUFGQNBEVDRDK-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H18N2O/c17-14-3-1-2-4-15(14)18-16(19)11-6-5-10-12-7-9(12)8-13(10)11/h5-6,8,14-15H,1-4,7,17H2,(H,18,19)/t14-,15-/m0/s1.
What are the key properties of N-[(1S,2S)-2-aminocyclohexyl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
N-[(1S,2S)-2-aminocyclohexyl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide has a molecular weight of 254.33 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-aminocyclohexyl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is sourced from PubChem (CID 141292820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).