N-[[(5R)-16-(dimethylamino)-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]-N-hydroxyformamide

C17H29N7O3 — CID 11372389

IUPACN-[[(5R)-16-(dimethylamino)-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]-N-hydroxyformamide
SMILESCN(C)c1nc2nc(n1)NNC(=O)[C@@H](CN(O)C=O)CCCCCCCC2
InChIInChI=1S/C17H29N7O3/c1-23(2)17-19-14-10-8-6-4-3-5-7-9-13(11-24(27)12-25)15(26)21-22-16(18-14)20-17/h12-13,27H,3-11H2,1-2H3,(H,21,26)(H,18,19,20,22)/t13-/m1/s1
InChIKeyIHLQRVXOFATCNA-CYBMUJFWSA-N
MW379.47 g/mol
LogP1.13
Rot. Bonds4

About N-[[(5R)-16-(dimethylamino)-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]-N-hydroxyformamide

N-[[(5R)-16-(dimethylamino)-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]-N-hydroxyformamide (PubChem CID 11372389) has the molecular formula C17H29N7O3 and a molecular weight of 379.47 g/mol. Its IUPAC name is N-[[(5R)-16-(dimethylamino)-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[[(5R)-16-(dimethylamino)-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]-N-hydroxyformamide
PubChem CID11372389
Molecular FormulaC17H29N7O3
Molecular Weight379.47 g/mol
Exact Mass379.23
IUPAC NameN-[[(5R)-16-(dimethylamino)-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]-N-hydroxyformamide
SMILESCN(C)c1nc2nc(n1)NNC(=O)[C@@H](CN(O)C=O)CCCCCCCC2
InChIInChI=1S/C17H29N7O3/c1-23(2)17-19-14-10-8-6-4-3-5-7-9-13(11-24(27)12-25)15(26)21-22-16(18-14)20-17/h12-13,27H,3-11H2,1-2H3,(H,21,26)(H,18,19,20,22)/t13-/m1/s1
InChIKeyIHLQRVXOFATCNA-CYBMUJFWSA-N
XLogP1.13
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 51.13
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)-16-(dimethylamino)-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]-N-hydroxyformamide?
The IUPAC name of N-[[(5R)-16-(dimethylamino)-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]-N-hydroxyformamide (CID 11372389) is N-[[(5R)-16-(dimethylamino)-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]-N-hydroxyformamide.
What is the SMILES notation for N-[[(5R)-16-(dimethylamino)-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]-N-hydroxyformamide?
The canonical SMILES for N-[[(5R)-16-(dimethylamino)-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]-N-hydroxyformamide is CN(C)c1nc2nc(n1)NNC(=O)[C@@H](CN(O)C=O)CCCCCCCC2.
What is the InChIKey of N-[[(5R)-16-(dimethylamino)-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]-N-hydroxyformamide?
The InChIKey is IHLQRVXOFATCNA-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H29N7O3/c1-23(2)17-19-14-10-8-6-4-3-5-7-9-13(11-24(27)12-25)15(26)21-22-16(18-14)20-17/h12-13,27H,3-11H2,1-2H3,(H,21,26)(H,18,19,20,22)/t13-/m1/s1.
What are the key properties of N-[[(5R)-16-(dimethylamino)-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]-N-hydroxyformamide?
N-[[(5R)-16-(dimethylamino)-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]-N-hydroxyformamide has a molecular weight of 379.47 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R)-16-(dimethylamino)-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]-N-hydroxyformamide is sourced from PubChem (CID 11372389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).