[(1R,4aR,6R,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-4-yl] acetate

C23H30N2O4 — CID 118376020

IUPAC[(1R,4aR,6R,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-4-yl] acetate
SMILESCCCc1c([C@H]2C[C@H]3C(OC(C)=O)=CO[C@H](C)[C@@H]3CN2)[nH]c2cc(OC)ccc12
InChIInChI=1S/C23H30N2O4/c1-5-6-17-16-8-7-15(27-4)9-20(16)25-23(17)21-10-18-19(11-24-21)13(2)28-12-22(18)29-14(3)26/h7-9,12-13,18-19,21,24-25H,5-6,10-11H2,1-4H3/t13-,18-,19+,21-/m1/s1
InChIKeyQDYXJIMPSRVJMV-BAXCTAAUSA-N
MW398.50 g/mol
LogP4.22
Rot. Bonds5

About [(1R,4aR,6R,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-4-yl] acetate

[(1R,4aR,6R,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-4-yl] acetate (PubChem CID 118376020) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is [(1R,4aR,6R,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-4-yl] acetate.

Molecular Properties

Compound Name[(1R,4aR,6R,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-4-yl] acetate
PubChem CID118376020
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name[(1R,4aR,6R,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-4-yl] acetate
SMILESCCCc1c([C@H]2C[C@H]3C(OC(C)=O)=CO[C@H](C)[C@@H]3CN2)[nH]c2cc(OC)ccc12
InChIInChI=1S/C23H30N2O4/c1-5-6-17-16-8-7-15(27-4)9-20(16)25-23(17)21-10-18-19(11-24-21)13(2)28-12-22(18)29-14(3)26/h7-9,12-13,18-19,21,24-25H,5-6,10-11H2,1-4H3/t13-,18-,19+,21-/m1/s1
InChIKeyQDYXJIMPSRVJMV-BAXCTAAUSA-N
XLogP4.22
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [(1R,4aR,6R,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-4-yl] acetate with MolForge

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Related Compounds

methyl (1S,4aS,6S,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate
CID 118376032
methyl (1S,4aS,6S,8aS)-6-(5,6-dimethoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate
CID 118376035
methyl (1R,4aS,6S,8aS)-6-(5,6-dimethoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate
CID 118376026
[(15R,16R)-6-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaen-19-yl] acetate
CID 57411018
[(16S)-6-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaen-19-yl] acetate;molecular hydrogen
CID 161095902
[(16S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaen-19-yl] acetate
CID 57411249
(16S)-7-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylic acid
CID 57410639
2-(6-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 70238324
methyl 1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 141431731
1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 141431707
6-methoxy-1,2,3,4-tetrapropylnaphthalene
CID 101211335
2-(6-methoxy-2-methyl-1H-indol-3-yl)ethanol
CID 50923036

Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,6R,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-4-yl] acetate?
The IUPAC name of [(1R,4aR,6R,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-4-yl] acetate (CID 118376020) is [(1R,4aR,6R,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-4-yl] acetate.
What is the SMILES notation for [(1R,4aR,6R,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-4-yl] acetate?
The canonical SMILES for [(1R,4aR,6R,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-4-yl] acetate is CCCc1c([C@H]2C[C@H]3C(OC(C)=O)=CO[C@H](C)[C@@H]3CN2)[nH]c2cc(OC)ccc12.
What is the InChIKey of [(1R,4aR,6R,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-4-yl] acetate?
The InChIKey is QDYXJIMPSRVJMV-BAXCTAAUSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-5-6-17-16-8-7-15(27-4)9-20(16)25-23(17)21-10-18-19(11-24-21)13(2)28-12-22(18)29-14(3)26/h7-9,12-13,18-19,21,24-25H,5-6,10-11H2,1-4H3/t13-,18-,19+,21-/m1/s1.
What are the key properties of [(1R,4aR,6R,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-4-yl] acetate?
[(1R,4aR,6R,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-4-yl] acetate has a molecular weight of 398.50 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,6R,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-4-yl] acetate is sourced from PubChem (CID 118376020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).