(1R,2R,9S)-11-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C25H34N4O4S — CID 110195683

IUPAC(1R,2R,9S)-11-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2
InChIInChI=1S/C25H34N4O4S/c30-24-6-2-5-23-21-13-18(16-29(23)24)15-27(17-21)25(31)26-9-11-28(12-10-26)34(32,33)22-8-7-19-3-1-4-20(19)14-22/h7-8,14,18,21,23H,1-6,9-13,15-17H2/t18-,21-,23-/m1/s1
InChIKeyVWYIXEQLZRRWHE-JMUQELJHSA-N
MW486.64 g/mol
LogP1.93
Rot. Bonds2

About (1R,2R,9S)-11-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2R,9S)-11-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 110195683) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is (1R,2R,9S)-11-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2R,9S)-11-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID110195683
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC Name(1R,2R,9S)-11-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2
InChIInChI=1S/C25H34N4O4S/c30-24-6-2-5-23-21-13-18(16-29(23)24)15-27(17-21)25(31)26-9-11-28(12-10-26)34(32,33)22-8-7-19-3-1-4-20(19)14-22/h7-8,14,18,21,23H,1-6,9-13,15-17H2/t18-,21-,23-/m1/s1
InChIKeyVWYIXEQLZRRWHE-JMUQELJHSA-N
XLogP1.93
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2R,9S)-11-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

(2R)-11-(4-acetylpiperazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804351
(1R,2R,9S)-11-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195686
cyclobutyl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
CID 8641227
3-fluoro-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]benzenesulfonamide
CID 110195583
N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propane-1-sulfonamide
CID 110195581
N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 134804385
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119270351
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539
[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 17407991
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 9257905
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 9257910
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-pyrrolidin-3-ylmethanone
CID 119687808

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9S)-11-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2R,9S)-11-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 110195683) is (1R,2R,9S)-11-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2R,9S)-11-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2R,9S)-11-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C(N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2.
What is the InChIKey of (1R,2R,9S)-11-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is VWYIXEQLZRRWHE-JMUQELJHSA-N. The full InChI is InChI=1S/C25H34N4O4S/c30-24-6-2-5-23-21-13-18(16-29(23)24)15-27(17-21)25(31)26-9-11-28(12-10-26)34(32,33)22-8-7-19-3-1-4-20(19)14-22/h7-8,14,18,21,23H,1-6,9-13,15-17H2/t18-,21-,23-/m1/s1.
What are the key properties of (1R,2R,9S)-11-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2R,9S)-11-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 486.64 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9S)-11-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 110195683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).