N,N-bis(pyridin-2-ylmethyl)-1-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]-4-pyridinyl]methanamine

C35H46N8 — CID 155521909

IUPACN,N-bis(pyridin-2-ylmethyl)-1-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]-4-pyridinyl]methanamine
SMILESc1ccc(CN(Cc2ccnc(-c3cccc(CN4CCCNCCNCCCNCC4)c3)c2)Cc2ccccn2)nc1
InChIInChI=1S/C35H46N8/c1-3-16-39-33(10-1)28-43(29-34-11-2-4-17-40-34)27-31-12-18-41-35(25-31)32-9-5-8-30(24-32)26-42-22-7-15-37-20-19-36-13-6-14-38-21-23-42/h1-5,8-12,16-18,24-25,36-38H,6-7,13-15,19-23,26-29H2
InChIKeyWHOBCJQUBKORGU-UHFFFAOYSA-N
MW578.81 g/mol
LogP4.11
Rot. Bonds9

About N,N-bis(pyridin-2-ylmethyl)-1-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]-4-pyridinyl]methanamine

N,N-bis(pyridin-2-ylmethyl)-1-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]-4-pyridinyl]methanamine (PubChem CID 155521909) has the molecular formula C35H46N8 and a molecular weight of 578.81 g/mol. Its IUPAC name is N,N-bis(pyridin-2-ylmethyl)-1-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]-4-pyridinyl]methanamine.

Molecular Properties

Compound NameN,N-bis(pyridin-2-ylmethyl)-1-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]-4-pyridinyl]methanamine
PubChem CID155521909
Molecular FormulaC35H46N8
Molecular Weight578.81 g/mol
Exact Mass578.38
IUPAC NameN,N-bis(pyridin-2-ylmethyl)-1-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]-4-pyridinyl]methanamine
SMILESc1ccc(CN(Cc2ccnc(-c3cccc(CN4CCCNCCNCCCNCC4)c3)c2)Cc2ccccn2)nc1
InChIInChI=1S/C35H46N8/c1-3-16-39-33(10-1)28-43(29-34-11-2-4-17-40-34)27-31-12-18-41-35(25-31)32-9-5-8-30(24-32)26-42-22-7-15-37-20-19-36-13-6-14-38-21-23-42/h1-5,8-12,16-18,24-25,36-38H,6-7,13-15,19-23,26-29H2
InChIKeyWHOBCJQUBKORGU-UHFFFAOYSA-N
XLogP4.11
TPSA81.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.81
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(pyridin-2-ylmethyl)-1-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]-4-pyridinyl]methanamine?
The IUPAC name of N,N-bis(pyridin-2-ylmethyl)-1-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]-4-pyridinyl]methanamine (CID 155521909) is N,N-bis(pyridin-2-ylmethyl)-1-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]-4-pyridinyl]methanamine.
What is the SMILES notation for N,N-bis(pyridin-2-ylmethyl)-1-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]-4-pyridinyl]methanamine?
The canonical SMILES for N,N-bis(pyridin-2-ylmethyl)-1-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]-4-pyridinyl]methanamine is c1ccc(CN(Cc2ccnc(-c3cccc(CN4CCCNCCNCCCNCC4)c3)c2)Cc2ccccn2)nc1.
What is the InChIKey of N,N-bis(pyridin-2-ylmethyl)-1-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]-4-pyridinyl]methanamine?
The InChIKey is WHOBCJQUBKORGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N8/c1-3-16-39-33(10-1)28-43(29-34-11-2-4-17-40-34)27-31-12-18-41-35(25-31)32-9-5-8-30(24-32)26-42-22-7-15-37-20-19-36-13-6-14-38-21-23-42/h1-5,8-12,16-18,24-25,36-38H,6-7,13-15,19-23,26-29H2.
What are the key properties of N,N-bis(pyridin-2-ylmethyl)-1-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]-4-pyridinyl]methanamine?
N,N-bis(pyridin-2-ylmethyl)-1-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]-4-pyridinyl]methanamine has a molecular weight of 578.81 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(pyridin-2-ylmethyl)-1-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]-4-pyridinyl]methanamine is sourced from PubChem (CID 155521909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).