[3-(1,3,4,7,8,9-hexahydropyrido[3,4-b]indol-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H29N3O3 — CID 167055680

IUPAC[3-(1,3,4,7,8,9-hexahydropyrido[3,4-b]indol-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCC(O)CN1CCc2c([nH]c3c2C=CCC3)C1)N1CCc2ccccc2C1
InChIInChI=1S/C24H29N3O3/c28-19(16-30-24(29)27-12-9-17-5-1-2-6-18(17)13-27)14-26-11-10-21-20-7-3-4-8-22(20)25-23(21)15-26/h1-3,5-7,19,25,28H,4,8-16H2
InChIKeyCQZUEQGDCBICCA-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.89
Rot. Bonds4

About [3-(1,3,4,7,8,9-hexahydropyrido[3,4-b]indol-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[3-(1,3,4,7,8,9-hexahydropyrido[3,4-b]indol-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 167055680) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is [3-(1,3,4,7,8,9-hexahydropyrido[3,4-b]indol-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[3-(1,3,4,7,8,9-hexahydropyrido[3,4-b]indol-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID167055680
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name[3-(1,3,4,7,8,9-hexahydropyrido[3,4-b]indol-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCC(O)CN1CCc2c([nH]c3c2C=CCC3)C1)N1CCc2ccccc2C1
InChIInChI=1S/C24H29N3O3/c28-19(16-30-24(29)27-12-9-17-5-1-2-6-18(17)13-27)14-26-11-10-21-20-7-3-4-8-22(20)25-23(21)15-26/h1-3,5-7,19,25,28H,4,8-16H2
InChIKeyCQZUEQGDCBICCA-UHFFFAOYSA-N
XLogP2.89
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-(1,3,4,7,8,9-hexahydropyrido[3,4-b]indol-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142428400
[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-acetyl-1,4-diazepane-1-carboxylate
CID 142428363
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid
CID 56992670
1-[bis(4-fluorophenyl)methoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 15945201
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 3731246
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840925
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 829797
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]methyl]phenol
CID 129062379

Frequently Asked Questions

What is the IUPAC name of [3-(1,3,4,7,8,9-hexahydropyrido[3,4-b]indol-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [3-(1,3,4,7,8,9-hexahydropyrido[3,4-b]indol-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 167055680) is [3-(1,3,4,7,8,9-hexahydropyrido[3,4-b]indol-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [3-(1,3,4,7,8,9-hexahydropyrido[3,4-b]indol-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [3-(1,3,4,7,8,9-hexahydropyrido[3,4-b]indol-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OCC(O)CN1CCc2c([nH]c3c2C=CCC3)C1)N1CCc2ccccc2C1.
What is the InChIKey of [3-(1,3,4,7,8,9-hexahydropyrido[3,4-b]indol-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is CQZUEQGDCBICCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c28-19(16-30-24(29)27-12-9-17-5-1-2-6-18(17)13-27)14-26-11-10-21-20-7-3-4-8-22(20)25-23(21)15-26/h1-3,5-7,19,25,28H,4,8-16H2.
What are the key properties of [3-(1,3,4,7,8,9-hexahydropyrido[3,4-b]indol-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
[3-(1,3,4,7,8,9-hexahydropyrido[3,4-b]indol-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3,4,7,8,9-hexahydropyrido[3,4-b]indol-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 167055680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).