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

C23H31NO2 — CID 44511619

IUPAC(5S,6R)-5-[3-(dimethylamino)propyl]-6-(3-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
SMILESCOc1cccc([C@H]2CCCc3ccccc3[C@]2(O)CCCN(C)C)c1
InChIInChI=1S/C23H31NO2/c1-24(2)16-8-15-23(25)21-13-5-4-9-18(21)10-7-14-22(23)19-11-6-12-20(17-19)26-3/h4-6,9,11-13,17,22,25H,7-8,10,14-16H2,1-3H3/t22-,23-/m1/s1
InChIKeyZWZWQFPAEABCCZ-DHIUTWEWSA-N
MW353.51 g/mol
LogP4.34
Rot. Bonds6

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

(5S,6R)-5-[3-(dimethylamino)propyl]-6-(3-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol (PubChem CID 44511619) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (5S,6R)-5-[3-(dimethylamino)propyl]-6-(3-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol.

Molecular Properties

Compound Name(5S,6R)-5-[3-(dimethylamino)propyl]-6-(3-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
PubChem CID44511619
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name(5S,6R)-5-[3-(dimethylamino)propyl]-6-(3-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
SMILESCOc1cccc([C@H]2CCCc3ccccc3[C@]2(O)CCCN(C)C)c1
InChIInChI=1S/C23H31NO2/c1-24(2)16-8-15-23(25)21-13-5-4-9-18(21)10-7-14-22(23)19-11-6-12-20(17-19)26-3/h4-6,9,11-13,17,22,25H,7-8,10,14-16H2,1-3H3/t22-,23-/m1/s1
InChIKeyZWZWQFPAEABCCZ-DHIUTWEWSA-N
XLogP4.34
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5-[3-(dimethylamino)propyl]-6-(3-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol?
The IUPAC name of (5S,6R)-5-[3-(dimethylamino)propyl]-6-(3-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol (CID 44511619) is (5S,6R)-5-[3-(dimethylamino)propyl]-6-(3-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol.
What is the SMILES notation for (5S,6R)-5-[3-(dimethylamino)propyl]-6-(3-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol?
The canonical SMILES for (5S,6R)-5-[3-(dimethylamino)propyl]-6-(3-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol is COc1cccc([C@H]2CCCc3ccccc3[C@]2(O)CCCN(C)C)c1.
What is the InChIKey of (5S,6R)-5-[3-(dimethylamino)propyl]-6-(3-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol?
The InChIKey is ZWZWQFPAEABCCZ-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H31NO2/c1-24(2)16-8-15-23(25)21-13-5-4-9-18(21)10-7-14-22(23)19-11-6-12-20(17-19)26-3/h4-6,9,11-13,17,22,25H,7-8,10,14-16H2,1-3H3/t22-,23-/m1/s1.
What are the key properties of (5S,6R)-5-[3-(dimethylamino)propyl]-6-(3-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol?
(5S,6R)-5-[3-(dimethylamino)propyl]-6-(3-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol has a molecular weight of 353.51 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5-[3-(dimethylamino)propyl]-6-(3-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol is sourced from PubChem (CID 44511619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).