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

C18H29N7O3 — CID 11682593

IUPACN-[[(5R)-16-(cyclopropylamino)-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]-N-hydroxyformamide
SMILESO=CN(O)C[C@H]1CCCCCCCCc2nc(nc(NC3CC3)n2)NNC1=O
InChIInChI=1S/C18H29N7O3/c26-12-25(28)11-13-7-5-3-1-2-4-6-8-15-20-17(19-14-9-10-14)22-18(21-15)24-23-16(13)27/h12-14,28H,1-11H2,(H,23,27)(H2,19,20,21,22,24)/t13-/m1/s1
InChIKeySBJKUULOGJDQPH-CYBMUJFWSA-N
MW391.48 g/mol
LogP1.64
Rot. Bonds5

About N-[[(5R)-16-(cyclopropylamino)-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-(cyclopropylamino)-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 11682593) has the molecular formula C18H29N7O3 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[[(5R)-16-(cyclopropylamino)-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-(cyclopropylamino)-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]-N-hydroxyformamide
PubChem CID11682593
Molecular FormulaC18H29N7O3
Molecular Weight391.48 g/mol
Exact Mass391.23
IUPAC NameN-[[(5R)-16-(cyclopropylamino)-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]-N-hydroxyformamide
SMILESO=CN(O)C[C@H]1CCCCCCCCc2nc(nc(NC3CC3)n2)NNC1=O
InChIInChI=1S/C18H29N7O3/c26-12-25(28)11-13-7-5-3-1-2-4-6-8-15-20-17(19-14-9-10-14)22-18(21-15)24-23-16(13)27/h12-14,28H,1-11H2,(H,23,27)(H2,19,20,21,22,24)/t13-/m1/s1
InChIKeySBJKUULOGJDQPH-CYBMUJFWSA-N
XLogP1.64
TPSA132.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.64
H-Bond Donors ≤ 54
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-(cyclopropylamino)-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-(cyclopropylamino)-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]-N-hydroxyformamide (CID 11682593) is N-[[(5R)-16-(cyclopropylamino)-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-(cyclopropylamino)-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-(cyclopropylamino)-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]-N-hydroxyformamide is O=CN(O)C[C@H]1CCCCCCCCc2nc(nc(NC3CC3)n2)NNC1=O.
What is the InChIKey of N-[[(5R)-16-(cyclopropylamino)-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 SBJKUULOGJDQPH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H29N7O3/c26-12-25(28)11-13-7-5-3-1-2-4-6-8-15-20-17(19-14-9-10-14)22-18(21-15)24-23-16(13)27/h12-14,28H,1-11H2,(H,23,27)(H2,19,20,21,22,24)/t13-/m1/s1.
What are the key properties of N-[[(5R)-16-(cyclopropylamino)-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-(cyclopropylamino)-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 391.48 g/mol, XLogP of 1.64, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R)-16-(cyclopropylamino)-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 11682593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).