N-[[(5R)-15-(dimethylamino)-4-oxo-2,3,14,16,17-pentazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-yl]methyl]-N-hydroxyformamide

C16H27N7O3 — CID 11703335

IUPACN-[[(5R)-15-(dimethylamino)-4-oxo-2,3,14,16,17-pentazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-yl]methyl]-N-hydroxyformamide
SMILESCN(C)c1nc2nc(n1)NNC(=O)[C@@H](CN(O)C=O)CCCCCCC2
InChIInChI=1S/C16H27N7O3/c1-22(2)16-18-13-9-7-5-3-4-6-8-12(10-23(26)11-24)14(25)20-21-15(17-13)19-16/h11-12,26H,3-10H2,1-2H3,(H,20,25)(H,17,18,19,21)/t12-/m1/s1
InChIKeyJNRHYMCDWLHAGE-GFCCVEGCSA-N
MW365.44 g/mol
LogP0.74
Rot. Bonds4

About N-[[(5R)-15-(dimethylamino)-4-oxo-2,3,14,16,17-pentazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-yl]methyl]-N-hydroxyformamide

N-[[(5R)-15-(dimethylamino)-4-oxo-2,3,14,16,17-pentazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-yl]methyl]-N-hydroxyformamide (PubChem CID 11703335) has the molecular formula C16H27N7O3 and a molecular weight of 365.44 g/mol. Its IUPAC name is N-[[(5R)-15-(dimethylamino)-4-oxo-2,3,14,16,17-pentazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-yl]methyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[[(5R)-15-(dimethylamino)-4-oxo-2,3,14,16,17-pentazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-yl]methyl]-N-hydroxyformamide
PubChem CID11703335
Molecular FormulaC16H27N7O3
Molecular Weight365.44 g/mol
Exact Mass365.22
IUPAC NameN-[[(5R)-15-(dimethylamino)-4-oxo-2,3,14,16,17-pentazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-yl]methyl]-N-hydroxyformamide
SMILESCN(C)c1nc2nc(n1)NNC(=O)[C@@H](CN(O)C=O)CCCCCCC2
InChIInChI=1S/C16H27N7O3/c1-22(2)16-18-13-9-7-5-3-4-6-8-12(10-23(26)11-24)14(25)20-21-15(17-13)19-16/h11-12,26H,3-10H2,1-2H3,(H,20,25)(H,17,18,19,21)/t12-/m1/s1
InChIKeyJNRHYMCDWLHAGE-GFCCVEGCSA-N
XLogP0.74
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(5R)-15-(dimethylamino)-4-oxo-2,3,14,16,17-pentazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-yl]methyl]-N-hydroxyformamide?
The IUPAC name of N-[[(5R)-15-(dimethylamino)-4-oxo-2,3,14,16,17-pentazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-yl]methyl]-N-hydroxyformamide (CID 11703335) is N-[[(5R)-15-(dimethylamino)-4-oxo-2,3,14,16,17-pentazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-yl]methyl]-N-hydroxyformamide.
What is the SMILES notation for N-[[(5R)-15-(dimethylamino)-4-oxo-2,3,14,16,17-pentazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-yl]methyl]-N-hydroxyformamide?
The canonical SMILES for N-[[(5R)-15-(dimethylamino)-4-oxo-2,3,14,16,17-pentazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-yl]methyl]-N-hydroxyformamide is CN(C)c1nc2nc(n1)NNC(=O)[C@@H](CN(O)C=O)CCCCCCC2.
What is the InChIKey of N-[[(5R)-15-(dimethylamino)-4-oxo-2,3,14,16,17-pentazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-yl]methyl]-N-hydroxyformamide?
The InChIKey is JNRHYMCDWLHAGE-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H27N7O3/c1-22(2)16-18-13-9-7-5-3-4-6-8-12(10-23(26)11-24)14(25)20-21-15(17-13)19-16/h11-12,26H,3-10H2,1-2H3,(H,20,25)(H,17,18,19,21)/t12-/m1/s1.
What are the key properties of N-[[(5R)-15-(dimethylamino)-4-oxo-2,3,14,16,17-pentazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-yl]methyl]-N-hydroxyformamide?
N-[[(5R)-15-(dimethylamino)-4-oxo-2,3,14,16,17-pentazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-yl]methyl]-N-hydroxyformamide has a molecular weight of 365.44 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R)-15-(dimethylamino)-4-oxo-2,3,14,16,17-pentazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-yl]methyl]-N-hydroxyformamide is sourced from PubChem (CID 11703335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).