(1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[4-(1,2,4-triazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H30N6O2 — CID 172670855

IUPAC(1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[4-(1,2,4-triazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CCCn1cncn1)N1C[C@@H]2C[C@H](C1)c1ccc(CN3CCCC3)c(=O)n1C2
InChIInChI=1S/C22H30N6O2/c29-21(4-3-9-27-16-23-15-24-27)26-11-17-10-19(14-26)20-6-5-18(22(30)28(20)12-17)13-25-7-1-2-8-25/h5-6,15-17,19H,1-4,7-14H2/t17-,19+/m0/s1
InChIKeyVTQLDXLPRRAINF-PKOBYXMFSA-N
MW410.52 g/mol
LogP1.46
Rot. Bonds6

About (1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[4-(1,2,4-triazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[4-(1,2,4-triazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172670855) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[4-(1,2,4-triazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[4-(1,2,4-triazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172670855
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name(1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[4-(1,2,4-triazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CCCn1cncn1)N1C[C@@H]2C[C@H](C1)c1ccc(CN3CCCC3)c(=O)n1C2
InChIInChI=1S/C22H30N6O2/c29-21(4-3-9-27-16-23-15-24-27)26-11-17-10-19(14-26)20-6-5-18(22(30)28(20)12-17)13-25-7-1-2-8-25/h5-6,15-17,19H,1-4,7-14H2/t17-,19+/m0/s1
InChIKeyVTQLDXLPRRAINF-PKOBYXMFSA-N
XLogP1.46
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[4-(1,2,4-triazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

formic acid;(1R,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172909935
(1R,9S)-11-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896977
(1R,9S)-11-[(2-methylsulfanylpyrimidin-5-yl)methyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655283
(1R,9S)-11-[(2S)-2-aminopropanoyl]-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644644
(1R,9S)-11-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-5-(1,4-oxazepan-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176502315
(1R,9S)-11-(isoquinolin-5-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172669022
(1R,9S)-11-(1,1-dioxothian-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172660322
(1R,9S)-11-(furan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655298
1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70734448
(1R,9S)-11-(imidazo[1,2-a]pyridin-2-ylmethyl)-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172670629
(1R,9S)-11-[[2-(ethylamino)pyrimidin-5-yl]methyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172663306
(1S)-11-(4-aminobutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131664850

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[4-(1,2,4-triazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[4-(1,2,4-triazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172670855) is (1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[4-(1,2,4-triazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[4-(1,2,4-triazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[4-(1,2,4-triazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(CCCn1cncn1)N1C[C@@H]2C[C@H](C1)c1ccc(CN3CCCC3)c(=O)n1C2.
What is the InChIKey of (1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[4-(1,2,4-triazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is VTQLDXLPRRAINF-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H30N6O2/c29-21(4-3-9-27-16-23-15-24-27)26-11-17-10-19(14-26)20-6-5-18(22(30)28(20)12-17)13-25-7-1-2-8-25/h5-6,15-17,19H,1-4,7-14H2/t17-,19+/m0/s1.
What are the key properties of (1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[4-(1,2,4-triazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[4-(1,2,4-triazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 410.52 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[4-(1,2,4-triazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172670855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).