(5R,6S)-5-[3-(dimethylamino)propyl]-6-(6-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol

C22H30N2O — CID 66934170

IUPAC(5R,6S)-5-[3-(dimethylamino)propyl]-6-(6-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
SMILESCc1ccc([C@@H]2CCCc3ccccc3[C@@]2(O)CCCN(C)C)cn1
InChIInChI=1S/C22H30N2O/c1-17-12-13-19(16-23-17)21-11-6-9-18-8-4-5-10-20(18)22(21,25)14-7-15-24(2)3/h4-5,8,10,12-13,16,21,25H,6-7,9,11,14-15H2,1-3H3/t21-,22-/m0/s1
InChIKeyUBSLDKPGFBOKPU-VXKWHMMOSA-N
MW338.50 g/mol
LogP4.04
Rot. Bonds5

About (5R,6S)-5-[3-(dimethylamino)propyl]-6-(6-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol

(5R,6S)-5-[3-(dimethylamino)propyl]-6-(6-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol (PubChem CID 66934170) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is (5R,6S)-5-[3-(dimethylamino)propyl]-6-(6-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol.

Molecular Properties

Compound Name(5R,6S)-5-[3-(dimethylamino)propyl]-6-(6-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
PubChem CID66934170
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name(5R,6S)-5-[3-(dimethylamino)propyl]-6-(6-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
SMILESCc1ccc([C@@H]2CCCc3ccccc3[C@@]2(O)CCCN(C)C)cn1
InChIInChI=1S/C22H30N2O/c1-17-12-13-19(16-23-17)21-11-6-9-18-8-4-5-10-20(18)22(21,25)14-7-15-24(2)3/h4-5,8,10,12-13,16,21,25H,6-7,9,11,14-15H2,1-3H3/t21-,22-/m0/s1
InChIKeyUBSLDKPGFBOKPU-VXKWHMMOSA-N
XLogP4.04
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[3-(dimethylamino)propyl]-6-(6-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol?
The IUPAC name of (5R,6S)-5-[3-(dimethylamino)propyl]-6-(6-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol (CID 66934170) is (5R,6S)-5-[3-(dimethylamino)propyl]-6-(6-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol.
What is the SMILES notation for (5R,6S)-5-[3-(dimethylamino)propyl]-6-(6-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol?
The canonical SMILES for (5R,6S)-5-[3-(dimethylamino)propyl]-6-(6-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol is Cc1ccc([C@@H]2CCCc3ccccc3[C@@]2(O)CCCN(C)C)cn1.
What is the InChIKey of (5R,6S)-5-[3-(dimethylamino)propyl]-6-(6-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol?
The InChIKey is UBSLDKPGFBOKPU-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H30N2O/c1-17-12-13-19(16-23-17)21-11-6-9-18-8-4-5-10-20(18)22(21,25)14-7-15-24(2)3/h4-5,8,10,12-13,16,21,25H,6-7,9,11,14-15H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of (5R,6S)-5-[3-(dimethylamino)propyl]-6-(6-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol?
(5R,6S)-5-[3-(dimethylamino)propyl]-6-(6-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol has a molecular weight of 338.50 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[3-(dimethylamino)propyl]-6-(6-methyl-3-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol is sourced from PubChem (CID 66934170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).