methyl 1,7-dibenzyl-5-(1-morpholin-4-ylheptyl)-2,3-dihydropyrrolo[2,3-c]pyridine-4-carboxylate

C34H43N3O3 — CID 102216824

IUPACmethyl 1,7-dibenzyl-5-(1-morpholin-4-ylheptyl)-2,3-dihydropyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCCCCCCC(c1nc(Cc2ccccc2)c2c(c1C(=O)OC)CCN2Cc1ccccc1)N1CCOCC1
InChIInChI=1S/C34H43N3O3/c1-3-4-5-12-17-30(36-20-22-40-23-21-36)32-31(34(38)39-2)28-18-19-37(25-27-15-10-7-11-16-27)33(28)29(35-32)24-26-13-8-6-9-14-26/h6-11,13-16,30H,3-5,12,17-25H2,1-2H3
InChIKeyWSPMQDFBOOTLRG-UHFFFAOYSA-N
MW541.74 g/mol
LogP6.37
Rot. Bonds12

About methyl 1,7-dibenzyl-5-(1-morpholin-4-ylheptyl)-2,3-dihydropyrrolo[2,3-c]pyridine-4-carboxylate

methyl 1,7-dibenzyl-5-(1-morpholin-4-ylheptyl)-2,3-dihydropyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 102216824) has the molecular formula C34H43N3O3 and a molecular weight of 541.74 g/mol. Its IUPAC name is methyl 1,7-dibenzyl-5-(1-morpholin-4-ylheptyl)-2,3-dihydropyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,7-dibenzyl-5-(1-morpholin-4-ylheptyl)-2,3-dihydropyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID102216824
Molecular FormulaC34H43N3O3
Molecular Weight541.74 g/mol
Exact Mass541.33
IUPAC Namemethyl 1,7-dibenzyl-5-(1-morpholin-4-ylheptyl)-2,3-dihydropyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCCCCCCC(c1nc(Cc2ccccc2)c2c(c1C(=O)OC)CCN2Cc1ccccc1)N1CCOCC1
InChIInChI=1S/C34H43N3O3/c1-3-4-5-12-17-30(36-20-22-40-23-21-36)32-31(34(38)39-2)28-18-19-37(25-27-15-10-7-11-16-27)33(28)29(35-32)24-26-13-8-6-9-14-26/h6-11,13-16,30H,3-5,12,17-25H2,1-2H3
InChIKeyWSPMQDFBOOTLRG-UHFFFAOYSA-N
XLogP6.37
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1,7-dibenzyl-5-(1-morpholin-4-ylheptyl)-2,3-dihydropyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1,7-dibenzyl-5-(1-morpholin-4-ylheptyl)-2,3-dihydropyrrolo[2,3-c]pyridine-4-carboxylate (CID 102216824) is methyl 1,7-dibenzyl-5-(1-morpholin-4-ylheptyl)-2,3-dihydropyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1,7-dibenzyl-5-(1-morpholin-4-ylheptyl)-2,3-dihydropyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1,7-dibenzyl-5-(1-morpholin-4-ylheptyl)-2,3-dihydropyrrolo[2,3-c]pyridine-4-carboxylate is CCCCCCC(c1nc(Cc2ccccc2)c2c(c1C(=O)OC)CCN2Cc1ccccc1)N1CCOCC1.
What is the InChIKey of methyl 1,7-dibenzyl-5-(1-morpholin-4-ylheptyl)-2,3-dihydropyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is WSPMQDFBOOTLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O3/c1-3-4-5-12-17-30(36-20-22-40-23-21-36)32-31(34(38)39-2)28-18-19-37(25-27-15-10-7-11-16-27)33(28)29(35-32)24-26-13-8-6-9-14-26/h6-11,13-16,30H,3-5,12,17-25H2,1-2H3.
What are the key properties of methyl 1,7-dibenzyl-5-(1-morpholin-4-ylheptyl)-2,3-dihydropyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1,7-dibenzyl-5-(1-morpholin-4-ylheptyl)-2,3-dihydropyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 541.74 g/mol, XLogP of 6.37, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,7-dibenzyl-5-(1-morpholin-4-ylheptyl)-2,3-dihydropyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 102216824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).