(7R,9S)-7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol

C22H29N3O — CID 24894647

IUPAC(7R,9S)-7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
SMILESCc1ccccc1N1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC1
InChIInChI=1S/C22H29N3O/c1-17-5-2-3-7-20(17)25-13-11-24(12-14-25)16-18-8-9-19-6-4-10-23-22(19)21(26)15-18/h2-7,10,18,21,26H,8-9,11-16H2,1H3/t18-,21+/m1/s1
InChIKeyQVMYFGSETVJBSQ-NQIIRXRSSA-N
MW351.49 g/mol
LogP3.20
Rot. Bonds3

About (7R,9S)-7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol

(7R,9S)-7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol (PubChem CID 24894647) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is (7R,9S)-7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol.

Molecular Properties

Compound Name(7R,9S)-7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
PubChem CID24894647
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name(7R,9S)-7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
SMILESCc1ccccc1N1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC1
InChIInChI=1S/C22H29N3O/c1-17-5-2-3-7-20(17)25-13-11-24(12-14-25)16-18-8-9-19-6-4-10-23-22(19)21(26)15-18/h2-7,10,18,21,26H,8-9,11-16H2,1H3/t18-,21+/m1/s1
InChIKeyQVMYFGSETVJBSQ-NQIIRXRSSA-N
XLogP3.20
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7R,9S)-7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
The IUPAC name of (7R,9S)-7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol (CID 24894647) is (7R,9S)-7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol.
What is the SMILES notation for (7R,9S)-7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
The canonical SMILES for (7R,9S)-7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol is Cc1ccccc1N1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC1.
What is the InChIKey of (7R,9S)-7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
The InChIKey is QVMYFGSETVJBSQ-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H29N3O/c1-17-5-2-3-7-20(17)25-13-11-24(12-14-25)16-18-8-9-19-6-4-10-23-22(19)21(26)15-18/h2-7,10,18,21,26H,8-9,11-16H2,1H3/t18-,21+/m1/s1.
What are the key properties of (7R,9S)-7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
(7R,9S)-7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol has a molecular weight of 351.49 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9S)-7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol is sourced from PubChem (CID 24894647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).