(1S,9R,10R,11R)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(4-methylpiperazine-1-carbonyl)-12-methylsulfonyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one

C23H32N4O5S — CID 54664753

IUPAC(1S,9R,10R,11R)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(4-methylpiperazine-1-carbonyl)-12-methylsulfonyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
SMILESCN1CCN(C(=O)[C@@H]2[C@@H](CO)[C@@H]3Cn4c(ccc(C5=CCCC5)c4=O)[C@H]2N3S(C)(=O)=O)CC1
InChIInChI=1S/C23H32N4O5S/c1-24-9-11-25(12-10-24)23(30)20-17(14-28)19-13-26-18(21(20)27(19)33(2,31)32)8-7-16(22(26)29)15-5-3-4-6-15/h5,7-8,17,19-21,28H,3-4,6,9-14H2,1-2H3/t17-,19-,20+,21+/m0/s1
InChIKeySYASCFNGQAUHIP-MJUUVYJYSA-N
MW476.60 g/mol
LogP0.11
Rot. Bonds4

About (1S,9R,10R,11R)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(4-methylpiperazine-1-carbonyl)-12-methylsulfonyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one

(1S,9R,10R,11R)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(4-methylpiperazine-1-carbonyl)-12-methylsulfonyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one (PubChem CID 54664753) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is (1S,9R,10R,11R)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(4-methylpiperazine-1-carbonyl)-12-methylsulfonyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R,10R,11R)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(4-methylpiperazine-1-carbonyl)-12-methylsulfonyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
PubChem CID54664753
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC Name(1S,9R,10R,11R)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(4-methylpiperazine-1-carbonyl)-12-methylsulfonyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
SMILESCN1CCN(C(=O)[C@@H]2[C@@H](CO)[C@@H]3Cn4c(ccc(C5=CCCC5)c4=O)[C@H]2N3S(C)(=O)=O)CC1
InChIInChI=1S/C23H32N4O5S/c1-24-9-11-25(12-10-24)23(30)20-17(14-28)19-13-26-18(21(20)27(19)33(2,31)32)8-7-16(22(26)29)15-5-3-4-6-15/h5,7-8,17,19-21,28H,3-4,6,9-14H2,1-2H3/t17-,19-,20+,21+/m0/s1
InChIKeySYASCFNGQAUHIP-MJUUVYJYSA-N
XLogP0.11
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,9R,10R,11R)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(4-methylpiperazine-1-carbonyl)-12-methylsulfonyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-12-methylsulfonyl-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54662985
(2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54663293
(1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54663213
(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661836
(1S,9R,10R,11R)-N-cyclobutyl-5-(cyclopenten-1-yl)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664519
(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-1-(2-methoxyacetyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54664778
(1R,9S,10S,11S)-5-(cyclopenten-1-yl)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662479
(1R,9S,10S,11S)-10-(hydroxymethyl)-5-(4-methoxyphenyl)-12-methyl-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54663265
methyl (2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54664251
(1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662511
(1R,9S,10S,11S)-12-benzoyl-5-(cyclopenten-1-yl)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661202
(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-(1,3-oxazol-4-ylmethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662631

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(4-methylpiperazine-1-carbonyl)-12-methylsulfonyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The IUPAC name of (1S,9R,10R,11R)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(4-methylpiperazine-1-carbonyl)-12-methylsulfonyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one (CID 54664753) is (1S,9R,10R,11R)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(4-methylpiperazine-1-carbonyl)-12-methylsulfonyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R,10R,11R)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(4-methylpiperazine-1-carbonyl)-12-methylsulfonyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The canonical SMILES for (1S,9R,10R,11R)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(4-methylpiperazine-1-carbonyl)-12-methylsulfonyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one is CN1CCN(C(=O)[C@@H]2[C@@H](CO)[C@@H]3Cn4c(ccc(C5=CCCC5)c4=O)[C@H]2N3S(C)(=O)=O)CC1.
What is the InChIKey of (1S,9R,10R,11R)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(4-methylpiperazine-1-carbonyl)-12-methylsulfonyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The InChIKey is SYASCFNGQAUHIP-MJUUVYJYSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-24-9-11-25(12-10-24)23(30)20-17(14-28)19-13-26-18(21(20)27(19)33(2,31)32)8-7-16(22(26)29)15-5-3-4-6-15/h5,7-8,17,19-21,28H,3-4,6,9-14H2,1-2H3/t17-,19-,20+,21+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(4-methylpiperazine-1-carbonyl)-12-methylsulfonyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
(1S,9R,10R,11R)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(4-methylpiperazine-1-carbonyl)-12-methylsulfonyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one has a molecular weight of 476.60 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(4-methylpiperazine-1-carbonyl)-12-methylsulfonyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one is sourced from PubChem (CID 54664753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).