methyl 6-[[3,9-bis[(6-methoxycarbonyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]pyridine-2-carboxylate

C35H39N7O6 — CID 137435065

IUPACmethyl 6-[[3,9-bis[(6-methoxycarbonyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN2CCN(Cc3cccc(C(=O)OC)n3)Cc3cccc(n3)CN(Cc3cccc(C(=O)OC)n3)CC2)n1
InChIInChI=1S/C35H39N7O6/c1-46-33(43)30-13-5-10-27(37-30)20-40-16-18-41(23-28-11-6-14-31(38-28)34(44)47-2)21-25-8-4-9-26(36-25)22-42(19-17-40)24-29-12-7-15-32(39-29)35(45)48-3/h4-15H,16-24H2,1-3H3
InChIKeySMQMAPYIRMMVKB-UHFFFAOYSA-N
MW653.74 g/mol
LogP3.15
Rot. Bonds9

About methyl 6-[[3,9-bis[(6-methoxycarbonyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]pyridine-2-carboxylate

methyl 6-[[3,9-bis[(6-methoxycarbonyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]pyridine-2-carboxylate (PubChem CID 137435065) has the molecular formula C35H39N7O6 and a molecular weight of 653.74 g/mol. Its IUPAC name is methyl 6-[[3,9-bis[(6-methoxycarbonyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3,9-bis[(6-methoxycarbonyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]pyridine-2-carboxylate
PubChem CID137435065
Molecular FormulaC35H39N7O6
Molecular Weight653.74 g/mol
Exact Mass653.30
IUPAC Namemethyl 6-[[3,9-bis[(6-methoxycarbonyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN2CCN(Cc3cccc(C(=O)OC)n3)Cc3cccc(n3)CN(Cc3cccc(C(=O)OC)n3)CC2)n1
InChIInChI=1S/C35H39N7O6/c1-46-33(43)30-13-5-10-27(37-30)20-40-16-18-41(23-28-11-6-14-31(38-28)34(44)47-2)21-25-8-4-9-26(36-25)22-42(19-17-40)24-29-12-7-15-32(39-29)35(45)48-3/h4-15H,16-24H2,1-3H3
InChIKeySMQMAPYIRMMVKB-UHFFFAOYSA-N
XLogP3.15
TPSA140.18 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.74
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 6-[[3,9-bis[(6-methoxycarbonyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3,9-bis[(6-methoxycarbonyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[3,9-bis[(6-methoxycarbonyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]pyridine-2-carboxylate (CID 137435065) is methyl 6-[[3,9-bis[(6-methoxycarbonyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[3,9-bis[(6-methoxycarbonyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[3,9-bis[(6-methoxycarbonyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN2CCN(Cc3cccc(C(=O)OC)n3)Cc3cccc(n3)CN(Cc3cccc(C(=O)OC)n3)CC2)n1.
What is the InChIKey of methyl 6-[[3,9-bis[(6-methoxycarbonyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]pyridine-2-carboxylate?
The InChIKey is SMQMAPYIRMMVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O6/c1-46-33(43)30-13-5-10-27(37-30)20-40-16-18-41(23-28-11-6-14-31(38-28)34(44)47-2)21-25-8-4-9-26(36-25)22-42(19-17-40)24-29-12-7-15-32(39-29)35(45)48-3/h4-15H,16-24H2,1-3H3.
What are the key properties of methyl 6-[[3,9-bis[(6-methoxycarbonyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]pyridine-2-carboxylate?
methyl 6-[[3,9-bis[(6-methoxycarbonyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]pyridine-2-carboxylate has a molecular weight of 653.74 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3,9-bis[(6-methoxycarbonyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 137435065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).