(1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C25H30N4O4 — CID 54661234

IUPAC(1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(NCC1CCCCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2C(=O)c1cccnc1
InChIInChI=1S/C25H30N4O4/c30-15-18-20-14-28-19(9-4-10-21(28)31)23(29(20)25(33)17-8-5-11-26-13-17)22(18)24(32)27-12-16-6-2-1-3-7-16/h4-5,8-11,13,16,18,20,22-23,30H,1-3,6-7,12,14-15H2,(H,27,32)/t18-,20-,22+,23+/m0/s1
InChIKeyCJMOIVLGTXOFHT-NEKRIBJYSA-N
MW450.54 g/mol
LogP1.74
Rot. Bonds5

About (1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54661234) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is (1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54661234
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name(1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(NCC1CCCCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2C(=O)c1cccnc1
InChIInChI=1S/C25H30N4O4/c30-15-18-20-14-28-19(9-4-10-21(28)31)23(29(20)25(33)17-8-5-11-26-13-17)22(18)24(32)27-12-16-6-2-1-3-7-16/h4-5,8-11,13,16,18,20,22-23,30H,1-3,6-7,12,14-15H2,(H,27,32)/t18-,20-,22+,23+/m0/s1
InChIKeyCJMOIVLGTXOFHT-NEKRIBJYSA-N
XLogP1.74
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54661234) is (1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is O=C(NCC1CCCCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2C(=O)c1cccnc1.
What is the InChIKey of (1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is CJMOIVLGTXOFHT-NEKRIBJYSA-N. The full InChI is InChI=1S/C25H30N4O4/c30-15-18-20-14-28-19(9-4-10-21(28)31)23(29(20)25(33)17-8-5-11-26-13-17)22(18)24(32)27-12-16-6-2-1-3-7-16/h4-5,8-11,13,16,18,20,22-23,30H,1-3,6-7,12,14-15H2,(H,27,32)/t18-,20-,22+,23+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54661234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).