(1R,9S)-11-(5-methylpyrazine-2-carbonyl)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H27N5O3 — CID 175640655

IUPAC(1R,9S)-11-(5-methylpyrazine-2-carbonyl)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cnc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(CN4C[C@H]5C[C@@H]4CO5)c(=O)n2C3)cn1
InChIInChI=1S/C23H27N5O3/c1-14-6-25-20(7-24-14)23(30)27-8-15-4-17(11-27)21-3-2-16(22(29)28(21)9-15)10-26-12-19-5-18(26)13-31-19/h2-3,6-7,15,17-19H,4-5,8-13H2,1H3/t15-,17+,18+,19+/m0/s1
InChIKeyOBEAXZWXOAQPIL-JCHJZTRSSA-N
MW421.50 g/mol
LogP1.18
Rot. Bonds3

About (1R,9S)-11-(5-methylpyrazine-2-carbonyl)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(5-methylpyrazine-2-carbonyl)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175640655) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (1R,9S)-11-(5-methylpyrazine-2-carbonyl)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(5-methylpyrazine-2-carbonyl)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175640655
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name(1R,9S)-11-(5-methylpyrazine-2-carbonyl)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cnc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(CN4C[C@H]5C[C@@H]4CO5)c(=O)n2C3)cn1
InChIInChI=1S/C23H27N5O3/c1-14-6-25-20(7-24-14)23(30)27-8-15-4-17(11-27)21-3-2-16(22(29)28(21)9-15)10-26-12-19-5-18(26)13-31-19/h2-3,6-7,15,17-19H,4-5,8-13H2,1H3/t15-,17+,18+,19+/m0/s1
InChIKeyOBEAXZWXOAQPIL-JCHJZTRSSA-N
XLogP1.18
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,9S)-11-(5-methylpyrazine-2-carbonyl)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-11-(pyridin-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641340
(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)-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)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176500226
N-[(1R,9S)-6-oxo-11-(pyrazine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide
CID 11887502
2-(dimethylamino)-N-[(1R,9R)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide
CID 162984011
N-[(1R,9R)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide
CID 162805348
(1R,9S)-11-(2-aminopyridine-4-carbonyl)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641229
(1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7673874
(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
[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(5-methylpyrazin-2-yl)methanone
CID 155911027
(1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641711

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(5-methylpyrazine-2-carbonyl)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(5-methylpyrazine-2-carbonyl)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175640655) is (1R,9S)-11-(5-methylpyrazine-2-carbonyl)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(5-methylpyrazine-2-carbonyl)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(5-methylpyrazine-2-carbonyl)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1cnc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(CN4C[C@H]5C[C@@H]4CO5)c(=O)n2C3)cn1.
What is the InChIKey of (1R,9S)-11-(5-methylpyrazine-2-carbonyl)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is OBEAXZWXOAQPIL-JCHJZTRSSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-14-6-25-20(7-24-14)23(30)27-8-15-4-17(11-27)21-3-2-16(22(29)28(21)9-15)10-26-12-19-5-18(26)13-31-19/h2-3,6-7,15,17-19H,4-5,8-13H2,1H3/t15-,17+,18+,19+/m0/s1.
What are the key properties of (1R,9S)-11-(5-methylpyrazine-2-carbonyl)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(5-methylpyrazine-2-carbonyl)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 421.50 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(5-methylpyrazine-2-carbonyl)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175640655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).