N,N-bis(pyridin-2-ylmethyl)-1-[17-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-4-yl]methanamine

C40H53N7O2 — CID 155559938

IUPACN,N-bis(pyridin-2-ylmethyl)-1-[17-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-4-yl]methanamine
SMILESc1ccc(CN(Cc2ccc3c(c2)-c2cc(CN4CCCNCCNCCCNCC4)ccc2OCCCCO3)Cc2ccccn2)nc1
InChIInChI=1S/C40H53N7O2/c1-3-18-44-35(9-1)31-47(32-36-10-2-4-19-45-36)30-34-12-14-40-38(28-34)37-27-33(11-13-39(37)48-25-5-6-26-49-40)29-46-23-8-17-42-21-20-41-15-7-16-43-22-24-46/h1-4,9-14,18-19,27-28,41-43H,5-8,15-17,20-26,29-32H2
InChIKeyOGPBNMNGZUGCDF-UHFFFAOYSA-N
MW663.91 g/mol
LogP5.26
Rot. Bonds8

About N,N-bis(pyridin-2-ylmethyl)-1-[17-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-4-yl]methanamine

N,N-bis(pyridin-2-ylmethyl)-1-[17-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-4-yl]methanamine (PubChem CID 155559938) has the molecular formula C40H53N7O2 and a molecular weight of 663.91 g/mol. Its IUPAC name is N,N-bis(pyridin-2-ylmethyl)-1-[17-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-4-yl]methanamine.

Molecular Properties

Compound NameN,N-bis(pyridin-2-ylmethyl)-1-[17-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-4-yl]methanamine
PubChem CID155559938
Molecular FormulaC40H53N7O2
Molecular Weight663.91 g/mol
Exact Mass663.43
IUPAC NameN,N-bis(pyridin-2-ylmethyl)-1-[17-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-4-yl]methanamine
SMILESc1ccc(CN(Cc2ccc3c(c2)-c2cc(CN4CCCNCCNCCCNCC4)ccc2OCCCCO3)Cc2ccccn2)nc1
InChIInChI=1S/C40H53N7O2/c1-3-18-44-35(9-1)31-47(32-36-10-2-4-19-45-36)30-34-12-14-40-38(28-34)37-27-33(11-13-39(37)48-25-5-6-26-49-40)29-46-23-8-17-42-21-20-41-15-7-16-43-22-24-46/h1-4,9-14,18-19,27-28,41-43H,5-8,15-17,20-26,29-32H2
InChIKeyOGPBNMNGZUGCDF-UHFFFAOYSA-N
XLogP5.26
TPSA86.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.91
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N,N-bis(pyridin-2-ylmethyl)-1-[17-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-4-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(pyridin-2-ylmethyl)-1-[17-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-4-yl]methanamine?
The IUPAC name of N,N-bis(pyridin-2-ylmethyl)-1-[17-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-4-yl]methanamine (CID 155559938) is N,N-bis(pyridin-2-ylmethyl)-1-[17-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-4-yl]methanamine.
What is the SMILES notation for N,N-bis(pyridin-2-ylmethyl)-1-[17-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-4-yl]methanamine?
The canonical SMILES for N,N-bis(pyridin-2-ylmethyl)-1-[17-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-4-yl]methanamine is c1ccc(CN(Cc2ccc3c(c2)-c2cc(CN4CCCNCCNCCCNCC4)ccc2OCCCCO3)Cc2ccccn2)nc1.
What is the InChIKey of N,N-bis(pyridin-2-ylmethyl)-1-[17-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-4-yl]methanamine?
The InChIKey is OGPBNMNGZUGCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N7O2/c1-3-18-44-35(9-1)31-47(32-36-10-2-4-19-45-36)30-34-12-14-40-38(28-34)37-27-33(11-13-39(37)48-25-5-6-26-49-40)29-46-23-8-17-42-21-20-41-15-7-16-43-22-24-46/h1-4,9-14,18-19,27-28,41-43H,5-8,15-17,20-26,29-32H2.
What are the key properties of N,N-bis(pyridin-2-ylmethyl)-1-[17-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-4-yl]methanamine?
N,N-bis(pyridin-2-ylmethyl)-1-[17-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-4-yl]methanamine has a molecular weight of 663.91 g/mol, XLogP of 5.26, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(pyridin-2-ylmethyl)-1-[17-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-4-yl]methanamine is sourced from PubChem (CID 155559938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).