(1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H33N5O2 — CID 172671698

IUPAC(1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1[nH]ncc1CN1C[C@@H]2C[C@H](C1)c1ccc(C(=O)N3CCCCCCC3)c(=O)n1C2
InChIInChI=1S/C24H33N5O2/c1-17-20(12-25-26-17)16-27-13-18-11-19(15-27)22-8-7-21(24(31)29(22)14-18)23(30)28-9-5-3-2-4-6-10-28/h7-8,12,18-19H,2-6,9-11,13-16H2,1H3,(H,25,26)/t18-,19+/m0/s1
InChIKeyLUTGVGZUNPJIQR-RBUKOAKNSA-N
MW423.56 g/mol
LogP2.91
Rot. Bonds3

About (1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172671698) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is (1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172671698
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name(1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1[nH]ncc1CN1C[C@@H]2C[C@H](C1)c1ccc(C(=O)N3CCCCCCC3)c(=O)n1C2
InChIInChI=1S/C24H33N5O2/c1-17-20(12-25-26-17)16-27-13-18-11-19(15-27)22-8-7-21(24(31)29(22)14-18)23(30)28-9-5-3-2-4-6-10-28/h7-8,12,18-19H,2-6,9-11,13-16H2,1H3,(H,25,26)/t18-,19+/m0/s1
InChIKeyLUTGVGZUNPJIQR-RBUKOAKNSA-N
XLogP2.91
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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)-11-[(3-methylthiophen-2-yl)methyl]-5-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172656996
(1R,9S)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-5-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506718
(1R,9S)-5-(azepane-1-carbonyl)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175640546
(1R,9S)-5-(azocane-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172661222
(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)-5-[(4-acetylpiperazin-1-yl)methyl]-11-[(1-methylpyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176500992
acetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172913071
(1R,9S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-11-(2-methylpyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643410
(1R,9S)-5-[4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172659140
(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-(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

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172671698) is (1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1[nH]ncc1CN1C[C@@H]2C[C@H](C1)c1ccc(C(=O)N3CCCCCCC3)c(=O)n1C2.
What is the InChIKey of (1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is LUTGVGZUNPJIQR-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-17-20(12-25-26-17)16-27-13-18-11-19(15-27)22-8-7-21(24(31)29(22)14-18)23(30)28-9-5-3-2-4-6-10-28/h7-8,12,18-19H,2-6,9-11,13-16H2,1H3,(H,25,26)/t18-,19+/m0/s1.
What are the key properties of (1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 423.56 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172671698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).