N,N-bis(pyridin-2-ylmethyl)-1-[15-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl]methanamine

C38H49N7O2 — CID 155542361

IUPACN,N-bis(pyridin-2-ylmethyl)-1-[15-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl]methanamine
SMILESc1ccc(CN(Cc2ccc3c(c2)-c2cc(CN4CCCNCCNCCCNCC4)ccc2OCCO3)Cc2ccccn2)nc1
InChIInChI=1S/C38H49N7O2/c1-3-16-42-33(7-1)29-45(30-34-8-2-4-17-43-34)28-32-10-12-38-36(26-32)35-25-31(9-11-37(35)46-23-24-47-38)27-44-21-6-15-40-19-18-39-13-5-14-41-20-22-44/h1-4,7-12,16-17,25-26,39-41H,5-6,13-15,18-24,27-30H2
InChIKeyKGIXJXVMIPYHMH-UHFFFAOYSA-N
MW635.86 g/mol
LogP4.48
Rot. Bonds8

About N,N-bis(pyridin-2-ylmethyl)-1-[15-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl]methanamine

N,N-bis(pyridin-2-ylmethyl)-1-[15-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl]methanamine (PubChem CID 155542361) has the molecular formula C38H49N7O2 and a molecular weight of 635.86 g/mol. Its IUPAC name is N,N-bis(pyridin-2-ylmethyl)-1-[15-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl]methanamine.

Molecular Properties

Compound NameN,N-bis(pyridin-2-ylmethyl)-1-[15-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl]methanamine
PubChem CID155542361
Molecular FormulaC38H49N7O2
Molecular Weight635.86 g/mol
Exact Mass635.39
IUPAC NameN,N-bis(pyridin-2-ylmethyl)-1-[15-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl]methanamine
SMILESc1ccc(CN(Cc2ccc3c(c2)-c2cc(CN4CCCNCCNCCCNCC4)ccc2OCCO3)Cc2ccccn2)nc1
InChIInChI=1S/C38H49N7O2/c1-3-16-42-33(7-1)29-45(30-34-8-2-4-17-43-34)28-32-10-12-38-36(26-32)35-25-31(9-11-37(35)46-23-24-47-38)27-44-21-6-15-40-19-18-39-13-5-14-41-20-22-44/h1-4,7-12,16-17,25-26,39-41H,5-6,13-15,18-24,27-30H2
InChIKeyKGIXJXVMIPYHMH-UHFFFAOYSA-N
XLogP4.48
TPSA86.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.86
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N,N-bis(pyridin-2-ylmethyl)-1-[15-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-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-[15-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl]methanamine?
The IUPAC name of N,N-bis(pyridin-2-ylmethyl)-1-[15-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl]methanamine (CID 155542361) is N,N-bis(pyridin-2-ylmethyl)-1-[15-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl]methanamine.
What is the SMILES notation for N,N-bis(pyridin-2-ylmethyl)-1-[15-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl]methanamine?
The canonical SMILES for N,N-bis(pyridin-2-ylmethyl)-1-[15-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl]methanamine is c1ccc(CN(Cc2ccc3c(c2)-c2cc(CN4CCCNCCNCCCNCC4)ccc2OCCO3)Cc2ccccn2)nc1.
What is the InChIKey of N,N-bis(pyridin-2-ylmethyl)-1-[15-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl]methanamine?
The InChIKey is KGIXJXVMIPYHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N7O2/c1-3-16-42-33(7-1)29-45(30-34-8-2-4-17-43-34)28-32-10-12-38-36(26-32)35-25-31(9-11-37(35)46-23-24-47-38)27-44-21-6-15-40-19-18-39-13-5-14-41-20-22-44/h1-4,7-12,16-17,25-26,39-41H,5-6,13-15,18-24,27-30H2.
What are the key properties of N,N-bis(pyridin-2-ylmethyl)-1-[15-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl]methanamine?
N,N-bis(pyridin-2-ylmethyl)-1-[15-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl]methanamine has a molecular weight of 635.86 g/mol, XLogP of 4.48, 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-[15-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl]methanamine is sourced from PubChem (CID 155542361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).