(1R,9S)-11-[[2-(methylamino)-3-pyridinyl]methyl]-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H31N5O — CID 172656004

IUPAC(1R,9S)-11-[[2-(methylamino)-3-pyridinyl]methyl]-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCNc1ncccc1CN1C[C@@H]2C[C@H](C1)c1ccc(CN3CCCC3)c(=O)n1C2
InChIInChI=1S/C23H31N5O/c1-24-22-18(5-4-8-25-22)14-27-12-17-11-20(16-27)21-7-6-19(23(29)28(21)13-17)15-26-9-2-3-10-26/h4-8,17,20H,2-3,9-16H2,1H3,(H,24,25)/t17-,20+/m0/s1
InChIKeyQQNSGCJTBRJCSQ-FXAWDEMLSA-N
MW393.54 g/mol
LogP2.50
Rot. Bonds5

About (1R,9S)-11-[[2-(methylamino)-3-pyridinyl]methyl]-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[[2-(methylamino)-3-pyridinyl]methyl]-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172656004) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is (1R,9S)-11-[[2-(methylamino)-3-pyridinyl]methyl]-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[[2-(methylamino)-3-pyridinyl]methyl]-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172656004
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name(1R,9S)-11-[[2-(methylamino)-3-pyridinyl]methyl]-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCNc1ncccc1CN1C[C@@H]2C[C@H](C1)c1ccc(CN3CCCC3)c(=O)n1C2
InChIInChI=1S/C23H31N5O/c1-24-22-18(5-4-8-25-22)14-27-12-17-11-20(16-27)21-7-6-19(23(29)28(21)13-17)15-26-9-2-3-10-26/h4-8,17,20H,2-3,9-16H2,1H3,(H,24,25)/t17-,20+/m0/s1
InChIKeyQQNSGCJTBRJCSQ-FXAWDEMLSA-N
XLogP2.50
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-11-[[2-(methylamino)-3-pyridinyl]methyl]-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(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-(furan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655298
(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-[[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
(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-(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
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-N-methylpyridin-2-amine
CID 115561761
(1R,9S)-5-(morpholin-4-ylmethyl)-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655761
(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
N-methyl-3-(1,4-oxazepan-4-ylmethyl)pyridin-2-amine
CID 62973167
(1R,9S)-5-[(3,3-difluoropiperidin-1-yl)methyl]-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176505817
N-methyl-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyridin-2-amine
CID 63165530

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[[2-(methylamino)-3-pyridinyl]methyl]-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[[2-(methylamino)-3-pyridinyl]methyl]-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172656004) is (1R,9S)-11-[[2-(methylamino)-3-pyridinyl]methyl]-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[[2-(methylamino)-3-pyridinyl]methyl]-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[[2-(methylamino)-3-pyridinyl]methyl]-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CNc1ncccc1CN1C[C@@H]2C[C@H](C1)c1ccc(CN3CCCC3)c(=O)n1C2.
What is the InChIKey of (1R,9S)-11-[[2-(methylamino)-3-pyridinyl]methyl]-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is QQNSGCJTBRJCSQ-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H31N5O/c1-24-22-18(5-4-8-25-22)14-27-12-17-11-20(16-27)21-7-6-19(23(29)28(21)13-17)15-26-9-2-3-10-26/h4-8,17,20H,2-3,9-16H2,1H3,(H,24,25)/t17-,20+/m0/s1.
What are the key properties of (1R,9S)-11-[[2-(methylamino)-3-pyridinyl]methyl]-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[[2-(methylamino)-3-pyridinyl]methyl]-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 393.54 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[[2-(methylamino)-3-pyridinyl]methyl]-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172656004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).