(1R,2S,8R,9S)-8-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(3-pyrazol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C24H35N5O3 — CID 171910982

IUPAC(1R,2S,8R,9S)-8-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(3-pyrazol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C([C@H]1[C@H]2C[C@H](CN(CCCn3cccn3)C2)[C@@H]2CCCC(=O)N21)N1C[C@H]2COC[C@H]2C1
InChIInChI=1S/C24H35N5O3/c30-22-5-1-4-21-17-10-18(12-26(11-17)7-3-9-28-8-2-6-25-28)23(29(21)22)24(31)27-13-19-15-32-16-20(19)14-27/h2,6,8,17-21,23H,1,3-5,7,9-16H2/t17-,18+,19-,20+,21+,23-/m1/s1
InChIKeySYCDRWOHNWIDBN-IBYACTMASA-N
MW441.58 g/mol
LogP1.08
Rot. Bonds5

About (1R,2S,8R,9S)-8-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(3-pyrazol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8R,9S)-8-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(3-pyrazol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 171910982) has the molecular formula C24H35N5O3 and a molecular weight of 441.58 g/mol. Its IUPAC name is (1R,2S,8R,9S)-8-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(3-pyrazol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8R,9S)-8-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(3-pyrazol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID171910982
Molecular FormulaC24H35N5O3
Molecular Weight441.58 g/mol
Exact Mass441.27
IUPAC Name(1R,2S,8R,9S)-8-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(3-pyrazol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C([C@H]1[C@H]2C[C@H](CN(CCCn3cccn3)C2)[C@@H]2CCCC(=O)N21)N1C[C@H]2COC[C@H]2C1
InChIInChI=1S/C24H35N5O3/c30-22-5-1-4-21-17-10-18(12-26(11-17)7-3-9-28-8-2-6-25-28)23(29(21)22)24(31)27-13-19-15-32-16-20(19)14-27/h2,6,8,17-21,23H,1,3-5,7,9-16H2/t17-,18+,19-,20+,21+,23-/m1/s1
InChIKeySYCDRWOHNWIDBN-IBYACTMASA-N
XLogP1.08
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2S,8R,9S)-8-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(3-pyrazol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

(1S,2S,8R,9R)-11-(2-imidazol-1-ylethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171991961
(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 169412199
(1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171991991
(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(3-hydroxypyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171914484
(1R,2S,8R,9S)-11-(5-chloro-2-pyridinyl)-8-(morpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171911993
(1R,2S,8R,9S)-6-oxo-11-(1,2-thiazol-4-ylmethyl)-N-[3-(triazol-1-yl)propyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171911656
(1R,2S,8R,9S)-N-(2-methoxyethyl)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171388147
(1R,2S,8R,9S)-N-[2-(furan-2-yl)ethyl]-11-(2-hydroxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171386993
(1R,2S,8R,9S)-11-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171388671
(1R,2S,8S,9S)-8-benzyl-11-[(3R)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164694602
(1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171386003
(1R,2S,8R,9S)-6-oxo-N-(2-pyridin-3-ylethyl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171389190

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,9S)-8-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(3-pyrazol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8R,9S)-8-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(3-pyrazol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 171910982) is (1R,2S,8R,9S)-8-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(3-pyrazol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8R,9S)-8-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(3-pyrazol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8R,9S)-8-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(3-pyrazol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C([C@H]1[C@H]2C[C@H](CN(CCCn3cccn3)C2)[C@@H]2CCCC(=O)N21)N1C[C@H]2COC[C@H]2C1.
What is the InChIKey of (1R,2S,8R,9S)-8-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(3-pyrazol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is SYCDRWOHNWIDBN-IBYACTMASA-N. The full InChI is InChI=1S/C24H35N5O3/c30-22-5-1-4-21-17-10-18(12-26(11-17)7-3-9-28-8-2-6-25-28)23(29(21)22)24(31)27-13-19-15-32-16-20(19)14-27/h2,6,8,17-21,23H,1,3-5,7,9-16H2/t17-,18+,19-,20+,21+,23-/m1/s1.
What are the key properties of (1R,2S,8R,9S)-8-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(3-pyrazol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8R,9S)-8-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(3-pyrazol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 441.58 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-8-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(3-pyrazol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 171910982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).