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

C23H31N5O2 — CID 176505289

IUPAC(1R,9S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOC[C@@H]1CCCN1Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2ccc(C)nn2)C1
InChIInChI=1S/C23H31N5O2/c1-16-5-8-22(25-24-16)27-11-17-10-19(14-27)21-7-6-18(23(29)28(21)12-17)13-26-9-3-4-20(26)15-30-2/h5-8,17,19-20H,3-4,9-15H2,1-2H3/t17-,19+,20-/m0/s1
InChIKeyGNQUUSSGVMXQRH-SXLOBPIMSA-N
MW409.53 g/mol
LogP2.18
Rot. Bonds5

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

(1R,9S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176505289) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (1R,9S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID176505289
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name(1R,9S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOC[C@@H]1CCCN1Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2ccc(C)nn2)C1
InChIInChI=1S/C23H31N5O2/c1-16-5-8-22(25-24-16)27-11-17-10-19(14-27)21-7-6-18(23(29)28(21)12-17)13-26-9-3-4-20(26)15-30-2/h5-8,17,19-20H,3-4,9-15H2,1-2H3/t17-,19+,20-/m0/s1
InChIKeyGNQUUSSGVMXQRH-SXLOBPIMSA-N
XLogP2.18
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

(1R,9S)-5-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-11-[3-(1-methylcyclopropyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176505119
[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanol
CID 61313722
(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-(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
[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 71150761
(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)-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
(1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897137
methyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate
CID 97054784
5-(hydroxymethyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 21363476
methyl 1-(6-methylpyridazin-3-yl)piperidine-3-carboxylate
CID 116972483
[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]methanamine
CID 94342238

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176505289) is (1R,9S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COC[C@@H]1CCCN1Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2ccc(C)nn2)C1.
What is the InChIKey of (1R,9S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is GNQUUSSGVMXQRH-SXLOBPIMSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-16-5-8-22(25-24-16)27-11-17-10-19(14-27)21-7-6-18(23(29)28(21)12-17)13-26-9-3-4-20(26)15-30-2/h5-8,17,19-20H,3-4,9-15H2,1-2H3/t17-,19+,20-/m0/s1.
What are the key properties of (1R,9S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 409.53 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176505289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).