(6aR,9S)-7,9-bis(2-hydroxybutyl)-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol

C22H30N2O3 — CID 67809446

IUPAC(6aR,9S)-7,9-bis(2-hydroxybutyl)-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol
SMILESCCC(O)CN1C[C@](O)(CC(O)CC)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H30N2O3/c1-3-15(25)9-22(27)10-18-17-6-5-7-19-21(17)14(11-23-19)8-20(18)24(13-22)12-16(26)4-2/h5-7,10-11,15-16,20,23,25-27H,3-4,8-9,12-13H2,1-2H3/t15?,16?,20-,22+/m1/s1
InChIKeyKSLBPRMPFHMZNI-ZFMWPEAZSA-N
MW370.49 g/mol
LogP2.45
Rot. Bonds6

About (6aR,9S)-7,9-bis(2-hydroxybutyl)-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol

(6aR,9S)-7,9-bis(2-hydroxybutyl)-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol (PubChem CID 67809446) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is (6aR,9S)-7,9-bis(2-hydroxybutyl)-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol.

Molecular Properties

Compound Name(6aR,9S)-7,9-bis(2-hydroxybutyl)-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol
PubChem CID67809446
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name(6aR,9S)-7,9-bis(2-hydroxybutyl)-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol
SMILESCCC(O)CN1C[C@](O)(CC(O)CC)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H30N2O3/c1-3-15(25)9-22(27)10-18-17-6-5-7-19-21(17)14(11-23-19)8-20(18)24(13-22)12-16(26)4-2/h5-7,10-11,15-16,20,23,25-27H,3-4,8-9,12-13H2,1-2H3/t15?,16?,20-,22+/m1/s1
InChIKeyKSLBPRMPFHMZNI-ZFMWPEAZSA-N
XLogP2.45
TPSA79.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (6aR,9S)-7,9-bis(2-hydroxybutyl)-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol with MolForge

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Related Compounds

7-ethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline
CID 166091851
(6aR,9S)-7-ethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-amine
CID 70392867
cyclopropane;7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 171536907
(6aR,9R)-N-pentan-3-yl-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 166091996
(6aR,9R)-N-butan-2-yl-7-butyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 166091828
(9R)-N,N-bis(2-fluoroethyl)-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 172577939
N-butyl-7-(2-fluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 166091847
(6S)-3,5-dimethyl-5,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,8,11,13-pentaene
CID 138970687
(6aR)-9-(iodomethyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline
CID 166091886
(6aS,9S)-N-[(2R)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 933785
methyl (6aR)-7-(cyclopropylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 57180445
N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 3981

Frequently Asked Questions

What is the IUPAC name of (6aR,9S)-7,9-bis(2-hydroxybutyl)-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol?
The IUPAC name of (6aR,9S)-7,9-bis(2-hydroxybutyl)-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol (CID 67809446) is (6aR,9S)-7,9-bis(2-hydroxybutyl)-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol.
What is the SMILES notation for (6aR,9S)-7,9-bis(2-hydroxybutyl)-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol?
The canonical SMILES for (6aR,9S)-7,9-bis(2-hydroxybutyl)-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol is CCC(O)CN1C[C@](O)(CC(O)CC)C=C2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of (6aR,9S)-7,9-bis(2-hydroxybutyl)-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol?
The InChIKey is KSLBPRMPFHMZNI-ZFMWPEAZSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-3-15(25)9-22(27)10-18-17-6-5-7-19-21(17)14(11-23-19)8-20(18)24(13-22)12-16(26)4-2/h5-7,10-11,15-16,20,23,25-27H,3-4,8-9,12-13H2,1-2H3/t15?,16?,20-,22+/m1/s1.
What are the key properties of (6aR,9S)-7,9-bis(2-hydroxybutyl)-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol?
(6aR,9S)-7,9-bis(2-hydroxybutyl)-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol has a molecular weight of 370.49 g/mol, XLogP of 2.45, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9S)-7,9-bis(2-hydroxybutyl)-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol is sourced from PubChem (CID 67809446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).