N-[[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-5-nitrophenyl]methyl]-1-(6-methyl-2-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine

C36H39N7O2 — CID 102180294

IUPACN-[[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-5-nitrophenyl]methyl]-1-(6-methyl-2-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
SMILESCc1cccc(CN(Cc2cc(CN(Cc3cccc(C)n3)Cc3cccc(C)n3)cc([N+](=O)[O-])c2)Cc2cccc(C)n2)n1
InChIInChI=1S/C36H39N7O2/c1-26-9-5-13-32(37-26)22-41(23-33-14-6-10-27(2)38-33)20-30-17-31(19-36(18-30)43(44)45)21-42(24-34-15-7-11-28(3)39-34)25-35-16-8-12-29(4)40-35/h5-19H,20-25H2,1-4H3
InChIKeyILTGYWCJCRCYBK-UHFFFAOYSA-N
MW601.76 g/mol
LogP6.81
Rot. Bonds13

About N-[[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-5-nitrophenyl]methyl]-1-(6-methyl-2-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine

N-[[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-5-nitrophenyl]methyl]-1-(6-methyl-2-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine (PubChem CID 102180294) has the molecular formula C36H39N7O2 and a molecular weight of 601.76 g/mol. Its IUPAC name is N-[[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-5-nitrophenyl]methyl]-1-(6-methyl-2-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine.

Molecular Properties

Compound NameN-[[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-5-nitrophenyl]methyl]-1-(6-methyl-2-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
PubChem CID102180294
Molecular FormulaC36H39N7O2
Molecular Weight601.76 g/mol
Exact Mass601.32
IUPAC NameN-[[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-5-nitrophenyl]methyl]-1-(6-methyl-2-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
SMILESCc1cccc(CN(Cc2cc(CN(Cc3cccc(C)n3)Cc3cccc(C)n3)cc([N+](=O)[O-])c2)Cc2cccc(C)n2)n1
InChIInChI=1S/C36H39N7O2/c1-26-9-5-13-32(37-26)22-41(23-33-14-6-10-27(2)38-33)20-30-17-31(19-36(18-30)43(44)45)21-42(24-34-15-7-11-28(3)39-34)25-35-16-8-12-29(4)40-35/h5-19H,20-25H2,1-4H3
InChIKeyILTGYWCJCRCYBK-UHFFFAOYSA-N
XLogP6.81
TPSA101.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.76
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-5-nitrophenyl]methyl]-1-(6-methyl-2-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine with MolForge

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Related Compounds

1-[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis[(6-methyl-2-pyridinyl)methyl]methanamine
CID 11607609
2,6-difluoro-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline
CID 103828478
N,N'-dibenzyl-N,N'-bis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine
CID 102375752
N,N-bis[(6-methyl-2-pyridinyl)methyl]-1-pyridin-3-ylmethanamine
CID 84591264
[6-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methanol
CID 102022866
3-iodo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline
CID 106494629
2,6-bis[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-methoxyphenol
CID 102180291
N,N'-dibenzyl-N-[3-[benzyl-[(6-methyl-2-pyridinyl)methyl]amino]propyl]-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine
CID 102022894
1-(4-bromo-3-nitrophenyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 60960572
N-[[2-(4-methylphenyl)pyrimidin-5-yl]methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1-phenylmethanamine
CID 46979349
ethane;N-methyl-N-[(6-methyl-2-pyridinyl)methyl]acetamide
CID 143432699
4-[[(6-methyl-2-pyridinyl)methyl-propylamino]methyl]aniline
CID 79267111

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-5-nitrophenyl]methyl]-1-(6-methyl-2-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine?
The IUPAC name of N-[[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-5-nitrophenyl]methyl]-1-(6-methyl-2-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine (CID 102180294) is N-[[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-5-nitrophenyl]methyl]-1-(6-methyl-2-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine.
What is the SMILES notation for N-[[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-5-nitrophenyl]methyl]-1-(6-methyl-2-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine?
The canonical SMILES for N-[[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-5-nitrophenyl]methyl]-1-(6-methyl-2-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine is Cc1cccc(CN(Cc2cc(CN(Cc3cccc(C)n3)Cc3cccc(C)n3)cc([N+](=O)[O-])c2)Cc2cccc(C)n2)n1.
What is the InChIKey of N-[[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-5-nitrophenyl]methyl]-1-(6-methyl-2-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine?
The InChIKey is ILTGYWCJCRCYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O2/c1-26-9-5-13-32(37-26)22-41(23-33-14-6-10-27(2)38-33)20-30-17-31(19-36(18-30)43(44)45)21-42(24-34-15-7-11-28(3)39-34)25-35-16-8-12-29(4)40-35/h5-19H,20-25H2,1-4H3.
What are the key properties of N-[[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-5-nitrophenyl]methyl]-1-(6-methyl-2-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine?
N-[[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-5-nitrophenyl]methyl]-1-(6-methyl-2-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine has a molecular weight of 601.76 g/mol, XLogP of 6.81, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-5-nitrophenyl]methyl]-1-(6-methyl-2-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine is sourced from PubChem (CID 102180294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).