1-N,3-N-dihydroxy-5-[[(3R,4R)-4-methoxy-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxycarbonyl]benzene-1,3-diamine oxide

C18H26N2O7 — CID 163135207

IUPAC1-N,3-N-dihydroxy-5-[[(3R,4R)-4-methoxy-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxycarbonyl]benzene-1,3-diamine oxide
SMILESCO[C@@H]1CC2C(C[C@@]1(C)OC(=O)c1cc([NH+]([O-])O)cc([NH+]([O-])O)c1)C2(C)C
InChIInChI=1S/C18H26N2O7/c1-17(2)13-8-15(26-4)18(3,9-14(13)17)27-16(21)10-5-11(19(22)23)7-12(6-10)20(24)25/h5-7,13-15,19-20,22,24H,8-9H2,1-4H3/t13?,14?,15-,18-/m1/s1
InChIKeyHRHZDLOTHSOORB-PPPKJHQXSA-N
MW382.41 g/mol
LogP0.49
Rot. Bonds5

About 1-N,3-N-dihydroxy-5-[[(3R,4R)-4-methoxy-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxycarbonyl]benzene-1,3-diamine oxide

1-N,3-N-dihydroxy-5-[[(3R,4R)-4-methoxy-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxycarbonyl]benzene-1,3-diamine oxide (PubChem CID 163135207) has the molecular formula C18H26N2O7 and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-N,3-N-dihydroxy-5-[[(3R,4R)-4-methoxy-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxycarbonyl]benzene-1,3-diamine oxide.

Molecular Properties

Compound Name1-N,3-N-dihydroxy-5-[[(3R,4R)-4-methoxy-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxycarbonyl]benzene-1,3-diamine oxide
PubChem CID163135207
Molecular FormulaC18H26N2O7
Molecular Weight382.41 g/mol
Exact Mass382.17
IUPAC Name1-N,3-N-dihydroxy-5-[[(3R,4R)-4-methoxy-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxycarbonyl]benzene-1,3-diamine oxide
SMILESCO[C@@H]1CC2C(C[C@@]1(C)OC(=O)c1cc([NH+]([O-])O)cc([NH+]([O-])O)c1)C2(C)C
InChIInChI=1S/C18H26N2O7/c1-17(2)13-8-15(26-4)18(3,9-14(13)17)27-16(21)10-5-11(19(22)23)7-12(6-10)20(24)25/h5-7,13-15,19-20,22,24H,8-9H2,1-4H3/t13?,14?,15-,18-/m1/s1
InChIKeyHRHZDLOTHSOORB-PPPKJHQXSA-N
XLogP0.49
TPSA130.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dihydroxy-5-[[(3R,4R)-4-methoxy-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxycarbonyl]benzene-1,3-diamine oxide?
The IUPAC name of 1-N,3-N-dihydroxy-5-[[(3R,4R)-4-methoxy-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxycarbonyl]benzene-1,3-diamine oxide (CID 163135207) is 1-N,3-N-dihydroxy-5-[[(3R,4R)-4-methoxy-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxycarbonyl]benzene-1,3-diamine oxide.
What is the SMILES notation for 1-N,3-N-dihydroxy-5-[[(3R,4R)-4-methoxy-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxycarbonyl]benzene-1,3-diamine oxide?
The canonical SMILES for 1-N,3-N-dihydroxy-5-[[(3R,4R)-4-methoxy-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxycarbonyl]benzene-1,3-diamine oxide is CO[C@@H]1CC2C(C[C@@]1(C)OC(=O)c1cc([NH+]([O-])O)cc([NH+]([O-])O)c1)C2(C)C.
What is the InChIKey of 1-N,3-N-dihydroxy-5-[[(3R,4R)-4-methoxy-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxycarbonyl]benzene-1,3-diamine oxide?
The InChIKey is HRHZDLOTHSOORB-PPPKJHQXSA-N. The full InChI is InChI=1S/C18H26N2O7/c1-17(2)13-8-15(26-4)18(3,9-14(13)17)27-16(21)10-5-11(19(22)23)7-12(6-10)20(24)25/h5-7,13-15,19-20,22,24H,8-9H2,1-4H3/t13?,14?,15-,18-/m1/s1.
What are the key properties of 1-N,3-N-dihydroxy-5-[[(3R,4R)-4-methoxy-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxycarbonyl]benzene-1,3-diamine oxide?
1-N,3-N-dihydroxy-5-[[(3R,4R)-4-methoxy-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxycarbonyl]benzene-1,3-diamine oxide has a molecular weight of 382.41 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dihydroxy-5-[[(3R,4R)-4-methoxy-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxycarbonyl]benzene-1,3-diamine oxide is sourced from PubChem (CID 163135207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).