(11R)-7-chloro-6-(2-chloro-6-hydroxyphenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

C26H29Cl2N5O4 — CID 166869934

IUPAC(11R)-7-chloro-6-(2-chloro-6-hydroxyphenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESC=CC(=O)N1CCN2C(=O)c3c(N4CCN(C)C[C@@H]4C)nc(-c4c(O)cccc4Cl)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C26H29Cl2N5O4/c1-4-19(35)31-9-11-33-16(13-31)14-37-24-21(26(33)36)25(32-10-8-30(3)12-15(32)2)29-23(22(24)28)20-17(27)6-5-7-18(20)34/h4-7,15-16,34H,1,8-14H2,2-3H3/t15-,16+/m0/s1
InChIKeyANOBNODZSUTNAJ-JKSUJKDBSA-N
MW546.46 g/mol
LogP3.13
Rot. Bonds3

About (11R)-7-chloro-6-(2-chloro-6-hydroxyphenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

(11R)-7-chloro-6-(2-chloro-6-hydroxyphenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (PubChem CID 166869934) has the molecular formula C26H29Cl2N5O4 and a molecular weight of 546.46 g/mol. Its IUPAC name is (11R)-7-chloro-6-(2-chloro-6-hydroxyphenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.

Molecular Properties

Compound Name(11R)-7-chloro-6-(2-chloro-6-hydroxyphenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
PubChem CID166869934
Molecular FormulaC26H29Cl2N5O4
Molecular Weight546.46 g/mol
Exact Mass545.16
IUPAC Name(11R)-7-chloro-6-(2-chloro-6-hydroxyphenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESC=CC(=O)N1CCN2C(=O)c3c(N4CCN(C)C[C@@H]4C)nc(-c4c(O)cccc4Cl)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C26H29Cl2N5O4/c1-4-19(35)31-9-11-33-16(13-31)14-37-24-21(26(33)36)25(32-10-8-30(3)12-15(32)2)29-23(22(24)28)20-17(27)6-5-7-18(20)34/h4-7,15-16,34H,1,8-14H2,2-3H3/t15-,16+/m0/s1
InChIKeyANOBNODZSUTNAJ-JKSUJKDBSA-N
XLogP3.13
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (11R)-7-chloro-6-(2-chloro-6-hydroxyphenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one with MolForge

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Related Compounds

(11R)-7-chloro-4-[(3R)-3,4-dimethylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166869438
(11R)-7-chloro-4-[(2S,3R)-2,3-dimethyl-4-(trifluoromethyl)piperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870218
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820448
(11R)-7-chloro-6-(2-chloro-6-fluorophenyl)-4-[(4R)-2,2-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870251
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(2R)-2-methylmorpholin-4-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166869585
(11R)-7-chloro-4-[(6R)-1,6-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166869941
(11R)-7-chloro-4-(2,3-dihydroindol-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870706
(11R)-7-chloro-6-(2-chloro-6-fluorophenyl)-4-[2,2-dimethyl-4-(methylamino)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870433
(11R)-7-chloro-6-(2-fluorophenyl)-13-prop-2-enoyl-4-(2,3,4-trimethylpiperazin-1-yl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820683
(11R)-7-chloro-6-(2-fluorophenyl)-13-prop-2-enoyl-4-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870165
(11R)-7-chloro-4-[(6S)-2-cyclopropyl-6-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870876
(11R)-7-chloro-4-(3,5-dimethyl-4-pyridinyl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820877

Frequently Asked Questions

What is the IUPAC name of (11R)-7-chloro-6-(2-chloro-6-hydroxyphenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The IUPAC name of (11R)-7-chloro-6-(2-chloro-6-hydroxyphenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (CID 166869934) is (11R)-7-chloro-6-(2-chloro-6-hydroxyphenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.
What is the SMILES notation for (11R)-7-chloro-6-(2-chloro-6-hydroxyphenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The canonical SMILES for (11R)-7-chloro-6-(2-chloro-6-hydroxyphenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is C=CC(=O)N1CCN2C(=O)c3c(N4CCN(C)C[C@@H]4C)nc(-c4c(O)cccc4Cl)c(Cl)c3OC[C@H]2C1.
What is the InChIKey of (11R)-7-chloro-6-(2-chloro-6-hydroxyphenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The InChIKey is ANOBNODZSUTNAJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C26H29Cl2N5O4/c1-4-19(35)31-9-11-33-16(13-31)14-37-24-21(26(33)36)25(32-10-8-30(3)12-15(32)2)29-23(22(24)28)20-17(27)6-5-7-18(20)34/h4-7,15-16,34H,1,8-14H2,2-3H3/t15-,16+/m0/s1.
What are the key properties of (11R)-7-chloro-6-(2-chloro-6-hydroxyphenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
(11R)-7-chloro-6-(2-chloro-6-hydroxyphenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one has a molecular weight of 546.46 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-7-chloro-6-(2-chloro-6-hydroxyphenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is sourced from PubChem (CID 166869934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).