(1S,9S)-5-[(3S)-3-methylpiperidin-1-yl]-12-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C23H28N6S — CID 98057828

IUPAC(1S,9S)-5-[(3S)-3-methylpiperidin-1-yl]-12-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESC[C@H]1CCCN(c2ncc3c(n2)C[C@@H]2CC[C@@H]3N2Cc2cn[nH]c2-c2cccs2)C1
InChIInChI=1S/C23H28N6S/c1-15-4-2-8-28(13-15)23-24-12-18-19(26-23)10-17-6-7-20(18)29(17)14-16-11-25-27-22(16)21-5-3-9-30-21/h3,5,9,11-12,15,17,20H,2,4,6-8,10,13-14H2,1H3,(H,25,27)/t15-,17-,20-/m0/s1
InChIKeyKZKYITWOYZZNBD-KNBMTAEXSA-N
MW420.59 g/mol
LogP4.43
Rot. Bonds4

About (1S,9S)-5-[(3S)-3-methylpiperidin-1-yl]-12-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(1S,9S)-5-[(3S)-3-methylpiperidin-1-yl]-12-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 98057828) has the molecular formula C23H28N6S and a molecular weight of 420.59 g/mol. Its IUPAC name is (1S,9S)-5-[(3S)-3-methylpiperidin-1-yl]-12-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,9S)-5-[(3S)-3-methylpiperidin-1-yl]-12-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID98057828
Molecular FormulaC23H28N6S
Molecular Weight420.59 g/mol
Exact Mass420.21
IUPAC Name(1S,9S)-5-[(3S)-3-methylpiperidin-1-yl]-12-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESC[C@H]1CCCN(c2ncc3c(n2)C[C@@H]2CC[C@@H]3N2Cc2cn[nH]c2-c2cccs2)C1
InChIInChI=1S/C23H28N6S/c1-15-4-2-8-28(13-15)23-24-12-18-19(26-23)10-17-6-7-20(18)29(17)14-16-11-25-27-22(16)21-5-3-9-30-21/h3,5,9,11-12,15,17,20H,2,4,6-8,10,13-14H2,1H3,(H,25,27)/t15-,17-,20-/m0/s1
InChIKeyKZKYITWOYZZNBD-KNBMTAEXSA-N
XLogP4.43
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,9S)-5-[(3S)-3-methylpiperidin-1-yl]-12-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-5-[(3S)-3-methylpiperidin-1-yl]-12-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1S,9S)-5-[(3S)-3-methylpiperidin-1-yl]-12-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 98057828) is (1S,9S)-5-[(3S)-3-methylpiperidin-1-yl]-12-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1S,9S)-5-[(3S)-3-methylpiperidin-1-yl]-12-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1S,9S)-5-[(3S)-3-methylpiperidin-1-yl]-12-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is C[C@H]1CCCN(c2ncc3c(n2)C[C@@H]2CC[C@@H]3N2Cc2cn[nH]c2-c2cccs2)C1.
What is the InChIKey of (1S,9S)-5-[(3S)-3-methylpiperidin-1-yl]-12-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is KZKYITWOYZZNBD-KNBMTAEXSA-N. The full InChI is InChI=1S/C23H28N6S/c1-15-4-2-8-28(13-15)23-24-12-18-19(26-23)10-17-6-7-20(18)29(17)14-16-11-25-27-22(16)21-5-3-9-30-21/h3,5,9,11-12,15,17,20H,2,4,6-8,10,13-14H2,1H3,(H,25,27)/t15-,17-,20-/m0/s1.
What are the key properties of (1S,9S)-5-[(3S)-3-methylpiperidin-1-yl]-12-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(1S,9S)-5-[(3S)-3-methylpiperidin-1-yl]-12-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 420.59 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-5-[(3S)-3-methylpiperidin-1-yl]-12-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 98057828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).