N-[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide

C23H29N5O2 — CID 4236925

IUPACN-[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide
SMILESO=C(Nc1ccc2n(c1=O)CC1CC2CN(CC2CCCCC2)C1)c1cnccn1
InChIInChI=1S/C23H29N5O2/c29-22(20-11-24-8-9-25-20)26-19-6-7-21-18-10-17(14-28(21)23(19)30)13-27(15-18)12-16-4-2-1-3-5-16/h6-9,11,16-18H,1-5,10,12-15H2,(H,26,29)
InChIKeyZAOKFWGROZFPQR-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.89
Rot. Bonds4

About N-[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide

N-[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide (PubChem CID 4236925) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide
PubChem CID4236925
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC NameN-[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide
SMILESO=C(Nc1ccc2n(c1=O)CC1CC2CN(CC2CCCCC2)C1)c1cnccn1
InChIInChI=1S/C23H29N5O2/c29-22(20-11-24-8-9-25-20)26-19-6-7-21-18-10-17(14-28(21)23(19)30)13-27(15-18)12-16-4-2-1-3-5-16/h6-9,11,16-18H,1-5,10,12-15H2,(H,26,29)
InChIKeyZAOKFWGROZFPQR-UHFFFAOYSA-N
XLogP2.89
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide (CID 4236925) is N-[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide is O=C(Nc1ccc2n(c1=O)CC1CC2CN(CC2CCCCC2)C1)c1cnccn1.
What is the InChIKey of N-[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide?
The InChIKey is ZAOKFWGROZFPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c29-22(20-11-24-8-9-25-20)26-19-6-7-21-18-10-17(14-28(21)23(19)30)13-27(15-18)12-16-4-2-1-3-5-16/h6-9,11,16-18H,1-5,10,12-15H2,(H,26,29).
What are the key properties of N-[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide?
N-[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 4236925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).