(1R,9S)-6-oxo-11-pyridazin-3-yl-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

C22H28N6O2 — CID 175644990

IUPAC(1R,9S)-6-oxo-11-pyridazin-3-yl-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESO=C(NCCN1CCCC1)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2cccnn2)C1
InChIInChI=1S/C22H28N6O2/c29-21(23-8-11-26-9-1-2-10-26)18-5-6-19-17-12-16(14-28(19)22(18)30)13-27(15-17)20-4-3-7-24-25-20/h3-7,16-17H,1-2,8-15H2,(H,23,29)/t16-,17+/m0/s1
InChIKeyIVQDZXODQQCABW-DLBZAZTESA-N
MW408.51 g/mol
LogP1.09
Rot. Bonds5

About (1R,9S)-6-oxo-11-pyridazin-3-yl-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

(1R,9S)-6-oxo-11-pyridazin-3-yl-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (PubChem CID 175644990) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is (1R,9S)-6-oxo-11-pyridazin-3-yl-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

Molecular Properties

Compound Name(1R,9S)-6-oxo-11-pyridazin-3-yl-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
PubChem CID175644990
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name(1R,9S)-6-oxo-11-pyridazin-3-yl-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESO=C(NCCN1CCCC1)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2cccnn2)C1
InChIInChI=1S/C22H28N6O2/c29-21(23-8-11-26-9-1-2-10-26)18-5-6-19-17-12-16(14-28(19)22(18)30)13-27(15-17)20-4-3-7-24-25-20/h3-7,16-17H,1-2,8-15H2,(H,23,29)/t16-,17+/m0/s1
InChIKeyIVQDZXODQQCABW-DLBZAZTESA-N
XLogP1.09
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,9S)-11-(2,5-dimethyl-1,2,4-triazol-3-yl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175645407
(1R,9S)-6-oxo-11-pyridin-2-yl-N-(2-pyridin-4-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175641576
(1R,9S)-11-(6-methyl-2-pyridinyl)-6-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175644125
(1R,9S)-6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
CID 172911722
(1R,9R)-6-oxo-11-(1,3,4-thiadiazol-2-yl)-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172670145
(1R,9S)-11-(1H-imidazol-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172669857
(1R,9S)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-11-cyclobutyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172672598
(1R,9S)-5-(azepane-1-carbonyl)-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175640494
(1R,9S)-6-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172658730
(1R,9S)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxo-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175641951
(1R,9S)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1H-pyrrole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172665666
(6S)-4-oxo-6-phenyl-N-(2-piperidin-1-ylethyl)-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
CID 154580082

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-6-oxo-11-pyridazin-3-yl-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The IUPAC name of (1R,9S)-6-oxo-11-pyridazin-3-yl-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (CID 175644990) is (1R,9S)-6-oxo-11-pyridazin-3-yl-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.
What is the SMILES notation for (1R,9S)-6-oxo-11-pyridazin-3-yl-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The canonical SMILES for (1R,9S)-6-oxo-11-pyridazin-3-yl-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is O=C(NCCN1CCCC1)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2cccnn2)C1.
What is the InChIKey of (1R,9S)-6-oxo-11-pyridazin-3-yl-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The InChIKey is IVQDZXODQQCABW-DLBZAZTESA-N. The full InChI is InChI=1S/C22H28N6O2/c29-21(23-8-11-26-9-1-2-10-26)18-5-6-19-17-12-16(14-28(19)22(18)30)13-27(15-17)20-4-3-7-24-25-20/h3-7,16-17H,1-2,8-15H2,(H,23,29)/t16-,17+/m0/s1.
What are the key properties of (1R,9S)-6-oxo-11-pyridazin-3-yl-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
(1R,9S)-6-oxo-11-pyridazin-3-yl-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-6-oxo-11-pyridazin-3-yl-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is sourced from PubChem (CID 175644990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).