azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen

C30H61N11O2 — CID 158896267

IUPACazane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen
SMILESN.N.N.N.O=C(Nc1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1O)C12CC3CC(CC(C3)C1)C2.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C30H41N7O2.4H3N.4H2/c38-25-16-23(7-8-24(25)32-26(39)30-17-20-13-21(18-30)15-22(14-20)19-30)31-27-33-28(36-9-3-1-4-10-36)35-29(34-27)37-11-5-2-6-12-37;;;;;;;;/h7-8,16,20-22,38H,1-6,9-15,17-19H2,(H,32,39)(H,31,33,34,35);4*1H3;4*1H
InChIKeyXRIBZGLOVJSXIS-UHFFFAOYSA-N
MW607.89 g/mol
LogP7.09
Rot. Bonds6

About azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen

azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen (PubChem CID 158896267) has the molecular formula C30H61N11O2 and a molecular weight of 607.89 g/mol. Its IUPAC name is azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound Nameazane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen
PubChem CID158896267
Molecular FormulaC30H61N11O2
Molecular Weight607.89 g/mol
Exact Mass607.50
IUPAC Nameazane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen
SMILESN.N.N.N.O=C(Nc1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1O)C12CC3CC(CC(C3)C1)C2.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C30H41N7O2.4H3N.4H2/c38-25-16-23(7-8-24(25)32-26(39)30-17-20-13-21(18-30)15-22(14-20)19-30)31-27-33-28(36-9-3-1-4-10-36)35-29(34-27)37-11-5-2-6-12-37;;;;;;;;/h7-8,16,20-22,38H,1-6,9-15,17-19H2,(H,32,39)(H,31,33,34,35);4*1H3;4*1H
InChIKeyXRIBZGLOVJSXIS-UHFFFAOYSA-N
XLogP7.09
TPSA246.51 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500607.89
LogP ≤ 57.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen?
The IUPAC name of azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen (CID 158896267) is azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen?
The canonical SMILES for azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen is N.N.N.N.O=C(Nc1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1O)C12CC3CC(CC(C3)C1)C2.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen?
The InChIKey is XRIBZGLOVJSXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O2.4H3N.4H2/c38-25-16-23(7-8-24(25)32-26(39)30-17-20-13-21(18-30)15-22(14-20)19-30)31-27-33-28(36-9-3-1-4-10-36)35-29(34-27)37-11-5-2-6-12-37;;;;;;;;/h7-8,16,20-22,38H,1-6,9-15,17-19H2,(H,32,39)(H,31,33,34,35);4*1H3;4*1H.
What are the key properties of azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen?
azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen has a molecular weight of 607.89 g/mol, XLogP of 7.09, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]adamantane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 158896267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).