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

C24H32N2O5 — CID 118376035

IUPACmethyl (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
SMILESCCCc1c([C@@H]2C[C@@H]3C(C(=O)OC)=CO[C@@H](C)[C@@H]3CN2)[nH]c2cc(OC)c(OC)cc12
InChIInChI=1S/C24H32N2O5/c1-6-7-14-16-9-21(28-3)22(29-4)10-19(16)26-23(14)20-8-15-17(11-25-20)13(2)31-12-18(15)24(27)30-5/h9-10,12-13,15,17,20,25-26H,6-8,11H2,1-5H3/t13-,15-,17-,20-/m0/s1
InChIKeyDEAWXDRHVJGKSZ-GGLFYADGSA-N
MW428.53 g/mol
LogP3.88
Rot. Bonds6

About 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

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 (PubChem CID 118376035) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID118376035
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Namemethyl (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
SMILESCCCc1c([C@@H]2C[C@@H]3C(C(=O)OC)=CO[C@@H](C)[C@@H]3CN2)[nH]c2cc(OC)c(OC)cc12
InChIInChI=1S/C24H32N2O5/c1-6-7-14-16-9-21(28-3)22(29-4)10-19(16)26-23(14)20-8-15-17(11-25-20)13(2)31-12-18(15)24(27)30-5/h9-10,12-13,15,17,20,25-26H,6-8,11H2,1-5H3/t13-,15-,17-,20-/m0/s1
InChIKeyDEAWXDRHVJGKSZ-GGLFYADGSA-N
XLogP3.88
TPSA81.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
[(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
methyl (1S,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-pentaene-19-carboxylate
CID 46940630
methyl (1R,15S,16S,20S)-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-pentaene-19-carboxylate;hydrochloride
CID 21155989
methyl (15R,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-pentaene-19-carboxylate;molecular hydrogen
CID 158606529
methyl (15R,16S)-6,7-dimethoxy-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate;molecular hydrogen
CID 160729954
methyl (1S,4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate
CID 15726619
1-(dimethylamino)ethyl (1R,15S,16S,20S)-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-pentaene-19-carboxylate;dihydrochloride
CID 21115034
methyl (16S)-6-hydroxy-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-carboxylate
CID 57410768
[(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
methyl (1R,16S)-6,16-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate;molecular hydrogen
CID 160529241

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1c([C@@H]2C[C@@H]3C(C(=O)OC)=CO[C@@H](C)[C@@H]3CN2)[nH]c2cc(OC)c(OC)cc12.
What is the InChIKey of 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?
The InChIKey is DEAWXDRHVJGKSZ-GGLFYADGSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-6-7-14-16-9-21(28-3)22(29-4)10-19(16)26-23(14)20-8-15-17(11-25-20)13(2)31-12-18(15)24(27)30-5/h9-10,12-13,15,17,20,25-26H,6-8,11H2,1-5H3/t13-,15-,17-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 428.53 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118376035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).