N,N-bis(pyridin-2-ylmethyl)-1-[16-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-4-yl]methanamine

C39H51N7O2 — CID 155522972

IUPACN,N-bis(pyridin-2-ylmethyl)-1-[16-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-4-yl]methanamine
SMILESc1ccc(CN(Cc2ccc3c(c2)-c2cc(CN4CCCNCCNCCCNCC4)ccc2OCCCO3)Cc2ccccn2)nc1
InChIInChI=1S/C39H51N7O2/c1-3-17-43-34(8-1)30-46(31-35-9-2-4-18-44-35)29-33-11-13-39-37(27-33)36-26-32(10-12-38(36)47-24-7-25-48-39)28-45-22-6-16-41-20-19-40-14-5-15-42-21-23-45/h1-4,8-13,17-18,26-27,40-42H,5-7,14-16,19-25,28-31H2
InChIKeyYUGDQQVOKIILNF-UHFFFAOYSA-N
MW649.88 g/mol
LogP4.87
Rot. Bonds8

About N,N-bis(pyridin-2-ylmethyl)-1-[16-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-4-yl]methanamine

N,N-bis(pyridin-2-ylmethyl)-1-[16-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-4-yl]methanamine (PubChem CID 155522972) has the molecular formula C39H51N7O2 and a molecular weight of 649.88 g/mol. Its IUPAC name is N,N-bis(pyridin-2-ylmethyl)-1-[16-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-4-yl]methanamine.

Molecular Properties

Compound NameN,N-bis(pyridin-2-ylmethyl)-1-[16-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-4-yl]methanamine
PubChem CID155522972
Molecular FormulaC39H51N7O2
Molecular Weight649.88 g/mol
Exact Mass649.41
IUPAC NameN,N-bis(pyridin-2-ylmethyl)-1-[16-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-4-yl]methanamine
SMILESc1ccc(CN(Cc2ccc3c(c2)-c2cc(CN4CCCNCCNCCCNCC4)ccc2OCCCO3)Cc2ccccn2)nc1
InChIInChI=1S/C39H51N7O2/c1-3-17-43-34(8-1)30-46(31-35-9-2-4-18-44-35)29-33-11-13-39-37(27-33)36-26-32(10-12-38(36)47-24-7-25-48-39)28-45-22-6-16-41-20-19-40-14-5-15-42-21-23-45/h1-4,8-13,17-18,26-27,40-42H,5-7,14-16,19-25,28-31H2
InChIKeyYUGDQQVOKIILNF-UHFFFAOYSA-N
XLogP4.87
TPSA86.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.88
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N,N-bis(pyridin-2-ylmethyl)-1-[16-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-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-[16-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-4-yl]methanamine?
The IUPAC name of N,N-bis(pyridin-2-ylmethyl)-1-[16-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-4-yl]methanamine (CID 155522972) is N,N-bis(pyridin-2-ylmethyl)-1-[16-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-4-yl]methanamine.
What is the SMILES notation for N,N-bis(pyridin-2-ylmethyl)-1-[16-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-4-yl]methanamine?
The canonical SMILES for N,N-bis(pyridin-2-ylmethyl)-1-[16-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-4-yl]methanamine is c1ccc(CN(Cc2ccc3c(c2)-c2cc(CN4CCCNCCNCCCNCC4)ccc2OCCCO3)Cc2ccccn2)nc1.
What is the InChIKey of N,N-bis(pyridin-2-ylmethyl)-1-[16-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-4-yl]methanamine?
The InChIKey is YUGDQQVOKIILNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N7O2/c1-3-17-43-34(8-1)30-46(31-35-9-2-4-18-44-35)29-33-11-13-39-37(27-33)36-26-32(10-12-38(36)47-24-7-25-48-39)28-45-22-6-16-41-20-19-40-14-5-15-42-21-23-45/h1-4,8-13,17-18,26-27,40-42H,5-7,14-16,19-25,28-31H2.
What are the key properties of N,N-bis(pyridin-2-ylmethyl)-1-[16-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-4-yl]methanamine?
N,N-bis(pyridin-2-ylmethyl)-1-[16-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-4-yl]methanamine has a molecular weight of 649.88 g/mol, XLogP of 4.87, 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-[16-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-4-yl]methanamine is sourced from PubChem (CID 155522972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).