1-[1-azacyclohepta-1,3,5,6-tetraen-2-ylmethyl(pyridin-2-ylmethyl)amino]-3-[bis(pyridin-2-ylmethyl)amino]propan-2-ol

C28H30N6O — CID 163747315

IUPAC1-[1-azacyclohepta-1,3,5,6-tetraen-2-ylmethyl(pyridin-2-ylmethyl)amino]-3-[bis(pyridin-2-ylmethyl)amino]propan-2-ol
SMILESOC(CN(CC1=NC=C=CC=C1)Cc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C28H30N6O/c35-28(23-34(20-26-12-4-8-16-31-26)21-27-13-5-9-17-32-27)22-33(19-25-11-3-7-15-30-25)18-24-10-2-1-6-14-29-24/h1-5,7-17,28,35H,18-23H2
InChIKeyLMYYSPJGAHDEFF-UHFFFAOYSA-N
MW466.59 g/mol
LogP3.42
Rot. Bonds12

About 1-[1-azacyclohepta-1,3,5,6-tetraen-2-ylmethyl(pyridin-2-ylmethyl)amino]-3-[bis(pyridin-2-ylmethyl)amino]propan-2-ol

1-[1-azacyclohepta-1,3,5,6-tetraen-2-ylmethyl(pyridin-2-ylmethyl)amino]-3-[bis(pyridin-2-ylmethyl)amino]propan-2-ol (PubChem CID 163747315) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[1-azacyclohepta-1,3,5,6-tetraen-2-ylmethyl(pyridin-2-ylmethyl)amino]-3-[bis(pyridin-2-ylmethyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[1-azacyclohepta-1,3,5,6-tetraen-2-ylmethyl(pyridin-2-ylmethyl)amino]-3-[bis(pyridin-2-ylmethyl)amino]propan-2-ol
PubChem CID163747315
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name1-[1-azacyclohepta-1,3,5,6-tetraen-2-ylmethyl(pyridin-2-ylmethyl)amino]-3-[bis(pyridin-2-ylmethyl)amino]propan-2-ol
SMILESOC(CN(CC1=NC=C=CC=C1)Cc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C28H30N6O/c35-28(23-34(20-26-12-4-8-16-31-26)21-27-13-5-9-17-32-27)22-33(19-25-11-3-7-15-30-25)18-24-10-2-1-6-14-29-24/h1-5,7-17,28,35H,18-23H2
InChIKeyLMYYSPJGAHDEFF-UHFFFAOYSA-N
XLogP3.42
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

acetic acid;bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol);manganese
CID 158480900
1-[bis(pyridin-2-ylmethyl)amino]-3-[4-[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 102227069
1-[bis(pyridin-2-ylmethyl)amino]-3-[(6-tert-butyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol
CID 138529927
3-[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropoxy]propane-1,2-diol
CID 132519367
zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate
CID 90472653
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
1-[ethyl(pyridin-2-ylmethyl)amino]propan-2-ol
CID 78998409
(2R)-1-N,1-N-bis(pyridin-2-ylmethyl)butane-1,2-diamine
CID 102044881
ethyl 4-[ethyl(pyridin-2-ylmethyl)amino]-3-hydroxybutanoate
CID 82769148
2-amino-4-[bis(pyridin-2-ylmethyl)amino]butanoic acid
CID 170716889
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
iron(2+);propan-2-ol;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;diisothiocyanate
CID 139136103

Frequently Asked Questions

What is the IUPAC name of 1-[1-azacyclohepta-1,3,5,6-tetraen-2-ylmethyl(pyridin-2-ylmethyl)amino]-3-[bis(pyridin-2-ylmethyl)amino]propan-2-ol?
The IUPAC name of 1-[1-azacyclohepta-1,3,5,6-tetraen-2-ylmethyl(pyridin-2-ylmethyl)amino]-3-[bis(pyridin-2-ylmethyl)amino]propan-2-ol (CID 163747315) is 1-[1-azacyclohepta-1,3,5,6-tetraen-2-ylmethyl(pyridin-2-ylmethyl)amino]-3-[bis(pyridin-2-ylmethyl)amino]propan-2-ol.
What is the SMILES notation for 1-[1-azacyclohepta-1,3,5,6-tetraen-2-ylmethyl(pyridin-2-ylmethyl)amino]-3-[bis(pyridin-2-ylmethyl)amino]propan-2-ol?
The canonical SMILES for 1-[1-azacyclohepta-1,3,5,6-tetraen-2-ylmethyl(pyridin-2-ylmethyl)amino]-3-[bis(pyridin-2-ylmethyl)amino]propan-2-ol is OC(CN(CC1=NC=C=CC=C1)Cc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 1-[1-azacyclohepta-1,3,5,6-tetraen-2-ylmethyl(pyridin-2-ylmethyl)amino]-3-[bis(pyridin-2-ylmethyl)amino]propan-2-ol?
The InChIKey is LMYYSPJGAHDEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O/c35-28(23-34(20-26-12-4-8-16-31-26)21-27-13-5-9-17-32-27)22-33(19-25-11-3-7-15-30-25)18-24-10-2-1-6-14-29-24/h1-5,7-17,28,35H,18-23H2.
What are the key properties of 1-[1-azacyclohepta-1,3,5,6-tetraen-2-ylmethyl(pyridin-2-ylmethyl)amino]-3-[bis(pyridin-2-ylmethyl)amino]propan-2-ol?
1-[1-azacyclohepta-1,3,5,6-tetraen-2-ylmethyl(pyridin-2-ylmethyl)amino]-3-[bis(pyridin-2-ylmethyl)amino]propan-2-ol has a molecular weight of 466.59 g/mol, XLogP of 3.42, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-azacyclohepta-1,3,5,6-tetraen-2-ylmethyl(pyridin-2-ylmethyl)amino]-3-[bis(pyridin-2-ylmethyl)amino]propan-2-ol is sourced from PubChem (CID 163747315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).