3-bromo-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-2-methylquinoline

C28H28BrN3O2 — CID 167597529

IUPAC3-bromo-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-2-methylquinoline
SMILESCc1nc2cc(CC[C@]34C[C@@H]3[C@@H](n3ccc5cccnc53)[C@@H]3OC(C)(C)O[C@@H]34)ccc2cc1Br
InChIInChI=1S/C28H28BrN3O2/c1-16-21(29)14-19-7-6-17(13-22(19)31-16)8-10-28-15-20(28)23(24-25(28)34-27(2,3)33-24)32-12-9-18-5-4-11-30-26(18)32/h4-7,9,11-14,20,23-25H,8,10,15H2,1-3H3/t20-,23-,24+,25+,28+/m1/s1
InChIKeyJGZRRMJTEWRMKN-FQKQRBSDSA-N
MW518.46 g/mol
LogP6.37
Rot. Bonds4

About 3-bromo-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-2-methylquinoline

3-bromo-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-2-methylquinoline (PubChem CID 167597529) has the molecular formula C28H28BrN3O2 and a molecular weight of 518.46 g/mol. Its IUPAC name is 3-bromo-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-2-methylquinoline.

Molecular Properties

Compound Name3-bromo-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-2-methylquinoline
PubChem CID167597529
Molecular FormulaC28H28BrN3O2
Molecular Weight518.46 g/mol
Exact Mass517.14
IUPAC Name3-bromo-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-2-methylquinoline
SMILESCc1nc2cc(CC[C@]34C[C@@H]3[C@@H](n3ccc5cccnc53)[C@@H]3OC(C)(C)O[C@@H]34)ccc2cc1Br
InChIInChI=1S/C28H28BrN3O2/c1-16-21(29)14-19-7-6-17(13-22(19)31-16)8-10-28-15-20(28)23(24-25(28)34-27(2,3)33-24)32-12-9-18-5-4-11-30-26(18)32/h4-7,9,11-14,20,23-25H,8,10,15H2,1-3H3/t20-,23-,24+,25+,28+/m1/s1
InChIKeyJGZRRMJTEWRMKN-FQKQRBSDSA-N
XLogP6.37
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-bromo-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-2-methylquinoline with MolForge

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Related Compounds

3-chloro-7-[2-[(1R,2R,4S,5R,6S)-8,8-dimethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-5-fluoroquinolin-2-amine
CID 172722097
7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromoquinolin-2-amine
CID 155623311
7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine
CID 164933601
3-chloro-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]propyl]-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine
CID 164933587
7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-amine
CID 155164855
7-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]methyl]-3-bromoquinolin-2-amine
CID 155334533
(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol
CID 158070095
7-[2-[(3aS,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline
CID 126638099
7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[3,2-c]pyridin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-bromo-2-chloroquinoline
CID 140901725
(1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)bicyclo[3.1.0]hexane-2,3-diol
CID 163454774
3-[(3aR,6R,6aS)-4-[2-(3-chloro-2-methylquinolin-7-yl)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 167695814
2-chloro-9-[(1R,2R,5R,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-6-methylpurine
CID 58680076

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-2-methylquinoline?
The IUPAC name of 3-bromo-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-2-methylquinoline (CID 167597529) is 3-bromo-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-2-methylquinoline.
What is the SMILES notation for 3-bromo-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-2-methylquinoline?
The canonical SMILES for 3-bromo-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-2-methylquinoline is Cc1nc2cc(CC[C@]34C[C@@H]3[C@@H](n3ccc5cccnc53)[C@@H]3OC(C)(C)O[C@@H]34)ccc2cc1Br.
What is the InChIKey of 3-bromo-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-2-methylquinoline?
The InChIKey is JGZRRMJTEWRMKN-FQKQRBSDSA-N. The full InChI is InChI=1S/C28H28BrN3O2/c1-16-21(29)14-19-7-6-17(13-22(19)31-16)8-10-28-15-20(28)23(24-25(28)34-27(2,3)33-24)32-12-9-18-5-4-11-30-26(18)32/h4-7,9,11-14,20,23-25H,8,10,15H2,1-3H3/t20-,23-,24+,25+,28+/m1/s1.
What are the key properties of 3-bromo-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-2-methylquinoline?
3-bromo-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-2-methylquinoline has a molecular weight of 518.46 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-2-methylquinoline is sourced from PubChem (CID 167597529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).